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

C31H41BrN6O7 — CID 71716643

IUPAC2-[(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
SMILESCC(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(Br)[nH]c3ccccc23)NC1=O
InChIInChI=1S/C31H41BrN6O7/c1-15(2)23-28(43)34-19(13-17-16-9-6-7-10-18(16)33-25(17)32)26(41)35-20(14-22(39)40)30(45)38-12-8-11-21(38)27(42)37-24(29(44)36-23)31(3,4)5/h6-7,9-10,15,19-21,23-24,33H,8,11-14H2,1-5H3,(H,34,43)(H,35,41)(H,36,44)(H,37,42)(H,39,40)/t19-,20+,21-,23+,24+/m0/s1
InChIKeyRJJRJXVEARHGKW-OJKLRCKNSA-N
MW689.61 g/mol
LogP1.59
Rot. Bonds5

About 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

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 (PubChem CID 71716643) has the molecular formula C31H41BrN6O7 and a molecular weight of 689.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID71716643
Molecular FormulaC31H41BrN6O7
Molecular Weight689.61 g/mol
Exact Mass688.22
IUPAC Name2-[(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
SMILESCC(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(Br)[nH]c3ccccc23)NC1=O
InChIInChI=1S/C31H41BrN6O7/c1-15(2)23-28(43)34-19(13-17-16-9-6-7-10-18(16)33-25(17)32)26(41)35-20(14-22(39)40)30(45)38-12-8-11-21(38)27(42)37-24(29(44)36-23)31(3,4)5/h6-7,9-10,15,19-21,23-24,33H,8,11-14H2,1-5H3,(H,34,43)(H,35,41)(H,36,44)(H,37,42)(H,39,40)/t19-,20+,21-,23+,24+/m0/s1
InChIKeyRJJRJXVEARHGKW-OJKLRCKNSA-N
XLogP1.59
TPSA189.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.61
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(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(Br)[nH]c3ccccc23)NC1=O.
What is the InChIKey of 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?
The InChIKey is RJJRJXVEARHGKW-OJKLRCKNSA-N. The full InChI is InChI=1S/C31H41BrN6O7/c1-15(2)23-28(43)34-19(13-17-16-9-6-7-10-18(16)33-25(17)32)26(41)35-20(14-22(39)40)30(45)38-12-8-11-21(38)27(42)37-24(29(44)36-23)31(3,4)5/h6-7,9-10,15,19-21,23-24,33H,8,11-14H2,1-5H3,(H,34,43)(H,35,41)(H,36,44)(H,37,42)(H,39,40)/t19-,20+,21-,23+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 689.61 g/mol, XLogP of 1.59, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71716643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).