(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid

C27H35N3O4 — CID 90079576

IUPAC(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(=O)c1ccc2c(c1)nc(Cc1ccco1)n2C1CCCCC1C
InChIInChI=1S/C27H35N3O4/c1-17(2)13-20(15-26(31)32)28-27(33)19-10-11-24-22(14-19)29-25(16-21-8-6-12-34-21)30(24)23-9-5-4-7-18(23)3/h6,8,10-12,14,17-18,20,23H,4-5,7,9,13,15-16H2,1-3H3,(H,28,33)(H,31,32)/t18?,20-,23?/m0/s1
InChIKeyUHGYBKRERUGRHF-WWAKMMQFSA-N
MW465.59 g/mol
LogP5.59
Rot. Bonds9

About (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid

(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid (PubChem CID 90079576) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid
PubChem CID90079576
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(=O)c1ccc2c(c1)nc(Cc1ccco1)n2C1CCCCC1C
InChIInChI=1S/C27H35N3O4/c1-17(2)13-20(15-26(31)32)28-27(33)19-10-11-24-22(14-19)29-25(16-21-8-6-12-34-21)30(24)23-9-5-4-7-18(23)3/h6,8,10-12,14,17-18,20,23H,4-5,7,9,13,15-16H2,1-3H3,(H,28,33)(H,31,32)/t18?,20-,23?/m0/s1
InChIKeyUHGYBKRERUGRHF-WWAKMMQFSA-N
XLogP5.59
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid (CID 90079576) is (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid is CC(C)C[C@@H](CC(=O)O)NC(=O)c1ccc2c(c1)nc(Cc1ccco1)n2C1CCCCC1C.
What is the InChIKey of (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid?
The InChIKey is UHGYBKRERUGRHF-WWAKMMQFSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-17(2)13-20(15-26(31)32)28-27(33)19-10-11-24-22(14-19)29-25(16-21-8-6-12-34-21)30(24)23-9-5-4-7-18(23)3/h6,8,10-12,14,17-18,20,23H,4-5,7,9,13,15-16H2,1-3H3,(H,28,33)(H,31,32)/t18?,20-,23?/m0/s1.
What are the key properties of (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid?
(3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid has a molecular weight of 465.59 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)benzimidazole-5-carbonyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 90079576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).