(3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid

C32H34N4O5 — CID 67360423

IUPAC(3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid
SMILESCc1cccc2[nH]cc(C(C)n3c(=O)n([C@H](CC(=O)O)c4ccccc4)c4cc(C(=O)NCC(C)(C)O)ccc43)c12
InChIInChI=1S/C32H34N4O5/c1-19-9-8-12-24-29(19)23(17-33-24)20(2)35-25-14-13-22(30(39)34-18-32(3,4)41)15-27(25)36(31(35)40)26(16-28(37)38)21-10-6-5-7-11-21/h5-15,17,20,26,33,41H,16,18H2,1-4H3,(H,34,39)(H,37,38)/t20?,26-/m1/s1
InChIKeyXNUXXFURQJXCQX-NBXNUCLWSA-N
MW554.65 g/mol
LogP4.77
Rot. Bonds9

About (3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid

(3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 67360423) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is (3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid
PubChem CID67360423
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Name(3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid
SMILESCc1cccc2[nH]cc(C(C)n3c(=O)n([C@H](CC(=O)O)c4ccccc4)c4cc(C(=O)NCC(C)(C)O)ccc43)c12
InChIInChI=1S/C32H34N4O5/c1-19-9-8-12-24-29(19)23(17-33-24)20(2)35-25-14-13-22(30(39)34-18-32(3,4)41)15-27(25)36(31(35)40)26(16-28(37)38)21-10-6-5-7-11-21/h5-15,17,20,26,33,41H,16,18H2,1-4H3,(H,34,39)(H,37,38)/t20?,26-/m1/s1
InChIKeyXNUXXFURQJXCQX-NBXNUCLWSA-N
XLogP4.77
TPSA129.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid (CID 67360423) is (3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid is Cc1cccc2[nH]cc(C(C)n3c(=O)n([C@H](CC(=O)O)c4ccccc4)c4cc(C(=O)NCC(C)(C)O)ccc43)c12.
What is the InChIKey of (3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid?
The InChIKey is XNUXXFURQJXCQX-NBXNUCLWSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-19-9-8-12-24-29(19)23(17-33-24)20(2)35-25-14-13-22(30(39)34-18-32(3,4)41)15-27(25)36(31(35)40)26(16-28(37)38)21-10-6-5-7-11-21/h5-15,17,20,26,33,41H,16,18H2,1-4H3,(H,34,39)(H,37,38)/t20?,26-/m1/s1.
What are the key properties of (3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid?
(3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 554.65 g/mol, XLogP of 4.77, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[6-[(2-hydroxy-2-methylpropyl)carbamoyl]-3-[1-(4-methyl-1H-indol-3-yl)ethyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 67360423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).