CAS 141261-96-3 | L-Threonine, N-[N-[N-[N-[1-[N-[(1,1-dimethylethoxy)carbonyl]-L-tyrosyl]-L-prolyl]glycyl]-L-phenylalanyl]-L-leucyl]- (9CI) | CAS Number 141261-96-3

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141261-96-3 | L-Threonine, N-[N-[N-[N-[1-[N-[(1,1-dimethylethoxy)carbonyl]-L-tyrosyl]-L-prolyl]glycyl]-L-phenylalanyl]-L-leucyl]- (9CI)

CAS No: 141261-96-3 Catalog No: AG001G5I MDL No:

Product Description

Catalog Number:

AG001G5I

Chemical Name:

L-Threonine, N-[N-[N-[N-[1-[N-[(1,1-dimethylethoxy)carbonyl]-L-tyrosyl]-L-prolyl]glycyl]-L-phenylalanyl]-L-leucyl]- (9CI)

CAS Number:

141261-96-3

Molecular Formula:

C40H56N6O11

Molecular Weight:

796.9062

IUPAC Name:

(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid

InChI:

InChI=1S/C40H56N6O11/c1-23(2)19-28(35(51)45-33(24(3)47)38(54)55)43-34(50)29(20-25-11-8-7-9-12-25)42-32(49)22-41-36(52)31-13-10-18-46(31)37(53)30(44-39(56)57-40(4,5)6)21-26-14-16-27(48)17-15-26/h7-9,11-12,14-17,23-24,28-31,33,47-48H,10,13,18-22H2,1-6H3,(H,41,52)(H,42,49)(H,43,50)(H,44,56)(H,45,51)(H,54,55)/t24-,28+,29+,30+,31+,33+/m1/s1

InChI Key:

HMZMYOYMDHRAIZ-GYKAHYMZSA-N

SMILES:

CC(C[C@@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OC(C)(C)C)C

Properties

Complexity:

1390

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

796.401g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

796.919g/mol

Monoisotopic Mass:

796.401g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

253A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.1

Literature

Title	Journal
Kinetic parameters of antagonism by the delta opioid receptor selective peptide antagonist Boc-Tyr-Pro-Gly-Phe-Leu-Thr against selective and non-selective agonists in the mouse vas deferens.	Neuropeptides 19930801