4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid

C33H34N4O6 — CID 52947570

IUPAC4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C33H34N4O6/c1-33(2,3)43-32(42)36-26(19-20-10-12-21(13-11-20)22-14-16-23(17-15-22)31(40)41)30(39)37-18-6-9-27(37)28(38)29-34-24-7-4-5-8-25(24)35-29/h4-5,7-8,10-17,26-27H,6,9,18-19H2,1-3H3,(H,34,35)(H,36,42)(H,40,41)/t26-,27-/m0/s1
InChIKeyJVDJFEBBTZQZBV-SVBPBHIXSA-N
MW582.66 g/mol
LogP5.24
Rot. Bonds8

About 4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid

4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid (PubChem CID 52947570) has the molecular formula C33H34N4O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is 4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid
PubChem CID52947570
Molecular FormulaC33H34N4O6
Molecular Weight582.66 g/mol
Exact Mass582.25
IUPAC Name4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C33H34N4O6/c1-33(2,3)43-32(42)36-26(19-20-10-12-21(13-11-20)22-14-16-23(17-15-22)31(40)41)30(39)37-18-6-9-27(37)28(38)29-34-24-7-4-5-8-25(24)35-29/h4-5,7-8,10-17,26-27H,6,9,18-19H2,1-3H3,(H,34,35)(H,36,42)(H,40,41)/t26-,27-/m0/s1
InChIKeyJVDJFEBBTZQZBV-SVBPBHIXSA-N
XLogP5.24
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid (CID 52947570) is 4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of 4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid?
The InChIKey is JVDJFEBBTZQZBV-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H34N4O6/c1-33(2,3)43-32(42)36-26(19-20-10-12-21(13-11-20)22-14-16-23(17-15-22)31(40)41)30(39)37-18-6-9-27(37)28(38)29-34-24-7-4-5-8-25(24)35-29/h4-5,7-8,10-17,26-27H,6,9,18-19H2,1-3H3,(H,34,35)(H,36,42)(H,40,41)/t26-,27-/m0/s1.
What are the key properties of 4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid?
4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid has a molecular weight of 582.66 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-3-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]benzoic acid is sourced from PubChem (CID 52947570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).