2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid

C32H41N5O6 — CID 23647852

IUPAC2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2C3CCCCC3C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C32H41N5O6/c1-21-7-3-5-9-24(21)33-32(42)34-25-12-11-22(17-28(25)43-2)18-29(38)37-26-10-6-4-8-23(26)19-27(37)31(41)36-15-13-35(14-16-36)20-30(39)40/h3,5,7,9,11-12,17,23,26-27H,4,6,8,10,13-16,18-20H2,1-2H3,(H,39,40)(H2,33,34,42)/t23?,26?,27-/m0/s1
InChIKeyRJMKIFIJSQIOKB-YTZIBCIGSA-N
MW591.71 g/mol
LogP3.58
Rot. Bonds8

About 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid

2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid (PubChem CID 23647852) has the molecular formula C32H41N5O6 and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid
PubChem CID23647852
Molecular FormulaC32H41N5O6
Molecular Weight591.71 g/mol
Exact Mass591.31
IUPAC Name2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2C3CCCCC3C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C32H41N5O6/c1-21-7-3-5-9-24(21)33-32(42)34-25-12-11-22(17-28(25)43-2)18-29(38)37-26-10-6-4-8-23(26)19-27(37)31(41)36-15-13-35(14-16-36)20-30(39)40/h3,5,7,9,11-12,17,23,26-27H,4,6,8,10,13-16,18-20H2,1-2H3,(H,39,40)(H2,33,34,42)/t23?,26?,27-/m0/s1
InChIKeyRJMKIFIJSQIOKB-YTZIBCIGSA-N
XLogP3.58
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid (CID 23647852) is 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid is COc1cc(CC(=O)N2C3CCCCC3C[C@H]2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid?
The InChIKey is RJMKIFIJSQIOKB-YTZIBCIGSA-N. The full InChI is InChI=1S/C32H41N5O6/c1-21-7-3-5-9-24(21)33-32(42)34-25-12-11-22(17-28(25)43-2)18-29(38)37-26-10-6-4-8-23(26)19-27(37)31(41)36-15-13-35(14-16-36)20-30(39)40/h3,5,7,9,11-12,17,23,26-27H,4,6,8,10,13-16,18-20H2,1-2H3,(H,39,40)(H2,33,34,42)/t23?,26?,27-/m0/s1.
What are the key properties of 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid?
2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid has a molecular weight of 591.71 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 23647852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).