(2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C42H40N6O6 — CID 46881989

IUPAC(2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(C(=O)c1ccc3c(c1)nc(-c1ccoc1)n3C1CCCC1)n2C1CCCCC1
InChIInChI=1S/C42H40N6O6/c49-30-12-13-32-31(21-30)27(22-43-32)20-35(42(52)53)46-41(51)25-11-15-37-34(19-25)45-40(48(37)29-6-2-1-3-7-29)38(50)24-10-14-36-33(18-24)44-39(26-16-17-54-23-26)47(36)28-8-4-5-9-28/h10-19,21-23,28-29,35,43,49H,1-9,20H2,(H,46,51)(H,52,53)/t35-/m0/s1
InChIKeyTXPJNKHKWZCOOP-DHUJRADRSA-N
MW724.82 g/mol
LogP8.11
Rot. Bonds10

About (2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

(2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 46881989) has the molecular formula C42H40N6O6 and a molecular weight of 724.82 g/mol. Its IUPAC name is (2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID46881989
Molecular FormulaC42H40N6O6
Molecular Weight724.82 g/mol
Exact Mass724.30
IUPAC Name(2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(C(=O)c1ccc3c(c1)nc(-c1ccoc1)n3C1CCCC1)n2C1CCCCC1
InChIInChI=1S/C42H40N6O6/c49-30-12-13-32-31(21-30)27(22-43-32)20-35(42(52)53)46-41(51)25-11-15-37-34(19-25)45-40(48(37)29-6-2-1-3-7-29)38(50)24-10-14-36-33(18-24)44-39(26-16-17-54-23-26)47(36)28-8-4-5-9-28/h10-19,21-23,28-29,35,43,49H,1-9,20H2,(H,46,51)(H,52,53)/t35-/m0/s1
InChIKeyTXPJNKHKWZCOOP-DHUJRADRSA-N
XLogP8.11
TPSA168.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.82
LogP ≤ 58.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 46881989) is (2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(C(=O)c1ccc3c(c1)nc(-c1ccoc1)n3C1CCCC1)n2C1CCCCC1.
What is the InChIKey of (2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is TXPJNKHKWZCOOP-DHUJRADRSA-N. The full InChI is InChI=1S/C42H40N6O6/c49-30-12-13-32-31(21-30)27(22-43-32)20-35(42(52)53)46-41(51)25-11-15-37-34(19-25)45-40(48(37)29-6-2-1-3-7-29)38(50)24-10-14-36-33(18-24)44-39(26-16-17-54-23-26)47(36)28-8-4-5-9-28/h10-19,21-23,28-29,35,43,49H,1-9,20H2,(H,46,51)(H,52,53)/t35-/m0/s1.
What are the key properties of (2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
(2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 724.82 g/mol, XLogP of 8.11, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-cyclohexyl-2-[1-cyclopentyl-2-(furan-3-yl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 46881989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).