2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid

C35H38N4O7 — CID 23378201

IUPAC2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid
SMILESCOC(=O)C(Cc1cn(C)c2ccc(OC(C)(C)C(=O)O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIInChI=1S/C35H38N4O7/c1-35(2,34(42)43)46-25-11-13-29-26(18-25)23(19-38(29)3)17-28(33(41)44-4)37-32(40)21-10-12-30-27(16-21)36-31(22-14-15-45-20-22)39(30)24-8-6-5-7-9-24/h10-16,18-20,24,28H,5-9,17H2,1-4H3,(H,37,40)(H,42,43)
InChIKeyXQRZDWBPDXGTTD-UHFFFAOYSA-N
MW626.71 g/mol
LogP6.05
Rot. Bonds10

About 2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid

2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid (PubChem CID 23378201) has the molecular formula C35H38N4O7 and a molecular weight of 626.71 g/mol. Its IUPAC name is 2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid
PubChem CID23378201
Molecular FormulaC35H38N4O7
Molecular Weight626.71 g/mol
Exact Mass626.27
IUPAC Name2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid
SMILESCOC(=O)C(Cc1cn(C)c2ccc(OC(C)(C)C(=O)O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIInChI=1S/C35H38N4O7/c1-35(2,34(42)43)46-25-11-13-29-26(18-25)23(19-38(29)3)17-28(33(41)44-4)37-32(40)21-10-12-30-27(16-21)36-31(22-14-15-45-20-22)39(30)24-8-6-5-7-9-24/h10-16,18-20,24,28H,5-9,17H2,1-4H3,(H,37,40)(H,42,43)
InChIKeyXQRZDWBPDXGTTD-UHFFFAOYSA-N
XLogP6.05
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid (CID 23378201) is 2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid is COC(=O)C(Cc1cn(C)c2ccc(OC(C)(C)C(=O)O)cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.
What is the InChIKey of 2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid?
The InChIKey is XQRZDWBPDXGTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O7/c1-35(2,34(42)43)46-25-11-13-29-26(18-25)23(19-38(29)3)17-28(33(41)44-4)37-32(40)21-10-12-30-27(16-21)36-31(22-14-15-45-20-22)39(30)24-8-6-5-7-9-24/h10-16,18-20,24,28H,5-9,17H2,1-4H3,(H,37,40)(H,42,43).
What are the key properties of 2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid?
2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid has a molecular weight of 626.71 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-methoxy-3-oxopropyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 23378201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).