CAS 141636-65-9 | L-Norleucinamide, N-benzoyl-L-alanyl-L-alanyl-D-tryptophyl-L-phenylalanyl-D-prolyl-L-prolyl- | CAS Number 141636-65-9

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141636-65-9 | L-Norleucinamide, N-benzoyl-L-alanyl-L-alanyl-D-tryptophyl-L-phenylalanyl-D-prolyl-L-prolyl-

CAS No: 141636-65-9 Catalog No: AG001GRC MDL No:

Product Description

Catalog Number:

AG001GRC

Chemical Name:

L-Norleucinamide, N-benzoyl-L-alanyl-L-alanyl-D-tryptophyl-L-phenylalanyl-D-prolyl-L-prolyl-

CAS Number:

141636-65-9

Molecular Formula:

C49H61N9O8

Molecular Weight:

904.0641

IUPAC Name:

(2S)-N-[(2S)-1-amino-1-oxohexan-2-yl]-1-[(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

InChI:

InChI=1S/C49H61N9O8/c1-4-5-21-37(42(50)59)54-47(64)40-23-14-25-57(40)49(66)41-24-15-26-58(41)48(65)39(27-32-16-8-6-9-17-32)56-46(63)38(28-34-29-51-36-22-13-12-20-35(34)36)55-44(61)31(3)52-43(60)30(2)53-45(62)33-18-10-7-11-19-33/h6-13,16-20,22,29-31,37-41,51H,4-5,14-15,21,23-28H2,1-3H3,(H2,50,59)(H,52,60)(H,53,62)(H,54,64)(H,55,61)(H,56,63)/t30-,31-,37-,38+,39-,40-,41+/m0/s1

InChI Key:

CWEISCOCKRHHOU-UJYVDGJVSA-N

SMILES:

CCCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C)C

Properties

Complexity:

1720

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

903.464g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

904.082g/mol

Monoisotopic Mass:

903.464g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

245A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.4

Literature

Title	Journal
Effects of excitatory and inhibitory neurotransmission on motor patterns of human sigmoid colon in vitro.	British journal of pharmacology 20081201
Neurokinin 1 and 2 antagonists attenuate the responses and NK1 antagonists prevent the sensitization of primate spinothalamic tract neurons after intradermal capsaicin.	Journal of neurophysiology 19941001
Synthesis and characterization of selective fluorescent ligands for the neurokinin NK2 receptor.	Journal of medicinal chemistry 19940624
Highly potent and selective heptapeptide antagonists of the neurokinin NK-2 receptor.	Journal of medicinal chemistry 19920710