CAS 152369-60-3|(2S)-2-{[(2S)-2-[(2R)-3-(1H-indol-3-yl)-2-[(2S)-2-[(2R)-3-(1H-indol-3-yl)-2-[(2R)-2-(methylamino)-3-phenylpropanamido]propanamido]-3-phenylpropanamido]propanamido]-4-methylpentyl]ami...

General Information

Structure

Molecular Formula

C₅₃H₆₇N₉O₅

Molecular Mass

910.15638

Exact Mass

909.52651629

Charge

InChI

InChI=1S/C53H67N9O5/c1-33(2)24-39(32-58-44(49(54)63)25-34(3)4)59-51(65)47(28-37-30-56-42-22-14-12-20-40(37)42)62-52(66)46(27-36-18-10-7-11-19-36)60-53(67)48(29-38-31-57-43-23-15-13-21-41(38)43)61-50(64)45(55-5)26-35-16-8-6-9-17-35/h6-23,30-31,33-34,39,44-48,55-58H,24-29,32H2,1-5H3,(H2,54,63)(H,59,65)(H,60,67)(H,61,64)(H,62,66)/t39-,44-,45+,46-,47+,48+/m0/s1

InChIKey

BFHMRHNHBXKAPC-ICXWOUFDSA-N

Canonic Smiles

CN[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)CN[C@H](C(=O)N)CC(C)C)Cc1c[nH]c2c1cccc2)Cc1ccccc1)Cc1c[nH]c2c1cccc2)Cc1ccccc1

Isomeric Smiles

CC(C)C[C@@H](CN[C@@H](CC(C)C)C(=O)N)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1ccccc1)NC

Calculated Properties

JChem

Acid pKa

12.058182

H Acceptors

H Donor

LogD (pH = 5.5)

0.7417087

LogD (pH = 7.4)

4.1052756

Log P

6.284072

Molar Refractivity

261.4231

Polarizability

104.682434

Polar Surface Area

215.13

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2S)-2-{[(2S)-2-[(2R)-3-(1H-indol-3-yl)-2-[(2S)-2-[(2R)-3-(1H-indol-3-yl)-2-[(2R)-2-(methylamino)-3-phenylpropanamido]propanamido]-3-phenylpropanamido]propanamido]-4-methylpentyl]amino}-4-methylpentanamide

IUPAC Traditional name

Synonyms

Methyl-D-Phe-D-Trp-Phe-D-Trp-Leu-psi[CH2NH]-Leu-NH2[Methyl-D-Phe6, D-Trp7,9, Leu10-psi(CH2NH)Leu11]-Substance P Fragment 6-11

Names and Identifiers

Registration numbers

MDL Number

MFCD00792897

CAS Number

152369-60-3

PubChem CID

10350790

PubChem SID