CAS 136553-96-3|JKC 301|[(3R,6S,9R,12R,17aS)-3-[(2S)-butan-2-yl]-9-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-dodecahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]ac...

General Information

Structure

Molecular Formula

C₃₂H₄₄N₆O₇

Molecular Mass

624.72776

Exact Mass

624.32714778

Charge

InChI

InChI=1S/C32H44N6O7/c1-5-18(4)27-31(44)35-22(13-17(2)3)28(41)34-23(14-19-16-33-21-10-7-6-9-20(19)21)29(42)36-24(15-26(39)40)32(45)38-12-8-11-25(38)30(43)37-27/h6-7,9-10,16-18,22-25,27,33H,5,8,11-15H2,1-4H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/t18-,22-,23+,24+,25-,27+/m0/s1

InChIKey

KHRTUHCOJNQEQG-CSXHVWADSA-N

Canonic Smiles

CC[C@@H]([C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(C)C)Cc1c[nH]c2c1cccc2)C

Isomeric Smiles

CC[C@H](C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)O)Cc1c[nH]c2c1cccc2)CC(C)C

Calculated Properties

JChem

Acid pKa

4.044945

H Acceptors

H Donor

LogD (pH = 5.5)

-0.17686284

LogD (pH = 7.4)

-1.8433999

Log P

1.2895211

Molar Refractivity

163.1872

Polarizability

64.88552

Polar Surface Area

189.8

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

JKC 301Cyclo(D-Asp-Pro-D-Ile-Leu-D-Trp)

IUPAC Traditional name

[(3R,6S,9R,12R,17aS)-3-[(2S)-butan-2-yl]-9-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-dodecahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid

IUPAC name

2-[(3R,6S,9R,12R,17aS)-3-[(2S)-butan-2-yl]-9-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-1,4,7,10,13-pentaoxo-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecan-12-yl]acetic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties