2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid

C32H43ClN6O7 — CID 101039198

IUPAC2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Cl)[nH]c3ccccc23)NC1=O
InChIInChI=1S/C32H43ClN6O7/c1-16(2)13-20-27(42)35-21(14-18-17-9-6-7-10-19(17)34-26(18)33)28(43)37-22(15-24(40)41)31(46)39-12-8-11-23(39)29(44)38-25(30(45)36-20)32(3,4)5/h6-7,9-10,16,20-23,25,34H,8,11-15H2,1-5H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)/t20-,21-,22+,23-,25-/m0/s1
InChIKeySQGPQTSLGYMUHE-NKGRKIGWSA-N
MW659.18 g/mol
LogP1.87
Rot. Bonds6

About 2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid

2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid (PubChem CID 101039198) has the molecular formula C32H43ClN6O7 and a molecular weight of 659.18 g/mol. Its IUPAC name is 2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
PubChem CID101039198
Molecular FormulaC32H43ClN6O7
Molecular Weight659.18 g/mol
Exact Mass658.29
IUPAC Name2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Cl)[nH]c3ccccc23)NC1=O
InChIInChI=1S/C32H43ClN6O7/c1-16(2)13-20-27(42)35-21(14-18-17-9-6-7-10-19(17)34-26(18)33)28(43)37-22(15-24(40)41)31(46)39-12-8-11-23(39)29(44)38-25(30(45)36-20)32(3,4)5/h6-7,9-10,16,20-23,25,34H,8,11-15H2,1-5H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)/t20-,21-,22+,23-,25-/m0/s1
InChIKeySQGPQTSLGYMUHE-NKGRKIGWSA-N
XLogP1.87
TPSA189.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.18
LogP ≤ 51.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid with MolForge

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Related Compounds

2-[(3R,6S,9R,12S,15S)-6-[(2-bromo-1H-indol-3-yl)methyl]-12-tert-butyl-2,5,8,11,14-pentaoxo-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
CID 71716643
2-[(3S,6S,9S,12S,15S,18R)-15-benzyl-3-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 10190174
tert-butyl 2-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-12-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate
CID 10794174
3-[[2-(3-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 163105299
2-[(3R,6R,9S,12R,15S)-9-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
CID 10651376
(3S,9S,12S,15S,18S,21S,24S)-12,21-dibenzyl-15,18-bis(hydroxymethyl)-9-(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone
CID 163103614
2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
CID 10417701
2-[(3S,12S,21S,24S)-12-[(2S)-butan-2-yl]-21-[(2S)-2-hydroxypropyl]-2,5,8,11,14,17,20,23-octaoxo-18-[(2-sulfanyl-1H-indol-3-yl)methyl]-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetamide
CID 129181451
5-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]pentanoic acid
CID 10746849
(3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetrakis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 134827180
(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 25058996
(3S,6S,9S,12S,15S,18S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10240433

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid?
The IUPAC name of 2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid (CID 101039198) is 2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(Cl)[nH]c3ccccc23)NC1=O.
What is the InChIKey of 2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid?
The InChIKey is SQGPQTSLGYMUHE-NKGRKIGWSA-N. The full InChI is InChI=1S/C32H43ClN6O7/c1-16(2)13-20-27(42)35-21(14-18-17-9-6-7-10-19(17)34-26(18)33)28(43)37-22(15-24(40)41)31(46)39-12-8-11-23(39)29(44)38-25(30(45)36-20)32(3,4)5/h6-7,9-10,16,20-23,25,34H,8,11-15H2,1-5H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)/t20-,21-,22+,23-,25-/m0/s1.
What are the key properties of 2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid?
2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid has a molecular weight of 659.18 g/mol, XLogP of 1.87, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S,9S,12R,15S)-12-tert-butyl-6-[(2-chloro-1H-indol-3-yl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid is sourced from PubChem (CID 101039198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).