AG01DNPE

58822-25-6 | 1-5-b-Neoendorphin (human)

AG01DNPE

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CAS Number	58822-25-6
Catalog Number	AG01DNPE(AGN-PC-0SQOYR)
Chemical Name	1-5-b-Neoendorphin (human)
EC Number	261-457-1
IUPAC Name	(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
InChI	InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1
InChI Key	URLZCHNOLZSCCA-VABKMULXSA-N
MDL Number	MFCD00076406
Molecular Formula	C28H37N5O7
Molecular Weight	555.6227
SMILES	CC(C)C[C@@H](C(O)=O)NC([C@H](CC1=CC=CC=C1)NC(CNC(CNC([C@H](CC2=CC=C(C=C2)O)N)=O)=O)=O)=O
UNII	RI01R707R6
Synonyms	5 Leucine Enkephalin, 5-Leucine Enkephalin, Enkephalin, 5-Leucine, Enkephalin, Leucine, Leu Enkephalin, Leu(5)-Enkephalin, Leu-Enkephalin, Leucine Enkephalin, [Leu5]-Enkephalin, Leu-enkephalin, 58822-25-6, Enkephalin, Enkephalin L, [Leu]enkephalin, Leucine- enkephalin, [Leu 5]enkephalin, UNII-RI01R707R6, Tyr-Gly-Gly-Phe-Leu, [5-Leucine]Enkephalin, Tyr-Gly-Gly-Phe-Leu-OH, CHEMBL8234, H-Tyr-Gly-Gly-Phe-Leu-OH, CHEBI:89656, ENKEPHALIN, LEUCINE, Leucine-enkephalin, RI01R707R6, Enkephalins, CCRIS 6338, L-Leucine, N-(N-(N-(N-L-tyrosylglycyl)glycyl)-L-phenylalanyl)-, EINECS 261-457-1, Leucyl-enkephalin, NSC 350588, (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid, TyrGlyGlyPheLeu, NSC350588, Leu5-Enkephalin, C28H37N5O7, Dynorphin-(1-5), 81678-16-2, AC1LA4U6, N-(N-(N-(N-L-Tyrosylglycyl)glycyl)-L-phenylalanyl)-L-leucine, SCHEMBL631959, L-Tyr-Gly-Gly-L-Phe-L-Leu, CHEMBL218452, CTK4C2830, URLZCHNOLZSCCA-VABKMULXSA-N, 2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid, HY-P0288, BDBM50001465, BDBM50128075, MFCD00076406, ZINC14952116, AKOS024456832, ICI 114740, NCGC00167126-01, 14-18-6, 59141-40-1, SC-99063, FT-0770723, X6881, 822L256, Tyr-Gly-Pro-Phe-Leu-Arg-Arg-Ile-Arg-Arg-Lys-NH2, ([Leu]-enkephalin)2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid, (2S)-2-[(2S)-2-(2-{2-[(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANAMIDO]ACETAMIDO}ACETAMIDO)-3-PHENYLPROPANAMIDO]-4-METHYLPENTANOIC ACID, (2S,5S,14S)-14-amino-5-benzyl-15-(4-hydroxyphenyl)-2-isobutyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecan-1-oic acid, (enkephalin)2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid, (S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid, 2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-1-oxo-3-phenyl-propylamino]-4-methyl-pentanoic acid, 2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid, 2-[1-[1-amino-2-(4-hydroxyphenyl)-(1S)-ethylcarboxamidomethylcarboxamidomethylcarboxamido]-2-phenyl-(1S)-ethylcarboxamido]-4-methyl-(2S)-pentanoic acid, 2-[2-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid(Enkephalin), 2-{1-[1-amino-2-(4-hydroxyphenyl)ethylcarboxamidomethylcarboxamidomethylcarboxamido]-2-phenylethylcarboxamido}-4-methylpentanoic acid, leucine enkephalin, Leu Enkephalin, [Leu5]enkephalin, Leu(5)-Enkephalin, YGGFL, 5 Leucine Enkephalin, 5-Leucine Enkephalin, Enkephalin, 5-Leucine, D0Z5JD, CID461776, C28-H37-N5-O7, CS-7037, D004743, D004745, N-[N-[N-(N-L-tyrosylglycyl)glycyl]-L-phenylalanyl]-L-leucine, L-Leucine, N-[N-[N-(N-L-tyrosylglycyl)glycyl]-L-phenylalanyl]-,

Complexity	854
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	555.269g/mol
Formal Charge	0
Heavy Atom Count	40
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	7
Isotope Atom Count	0
Molecular Weight	555.632g/mol
Monoisotopic Mass	555.269g/mol
Rotatable Bond Count	15
Topological Polar Surface Area	200A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-2.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

Lot Number