(2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid

C32H31N3O7 — CID 6476725

IUPAC(2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)/C=C/c1ccc(O[C@@H]2C[C@@H](C(=O)O)N(C(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C2)cc1
InChIInChI=1S/C32H31N3O7/c36-29(37)13-8-20-6-10-24(11-7-20)42-25-17-28(32(39)40)34(18-25)31(38)21-9-12-27-26(16-21)33-30(22-14-15-41-19-22)35(27)23-4-2-1-3-5-23/h6-16,19,23,25,28H,1-5,17-18H2,(H,36,37)(H,39,40)/b13-8+/t25-,28+/m1/s1
InChIKeyWCHRFVKUYMAQJJ-BXAXLWATSA-N
MW569.61 g/mol
LogP5.65
Rot. Bonds8

About (2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 6476725) has the molecular formula C32H31N3O7 and a molecular weight of 569.61 g/mol. Its IUPAC name is (2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID6476725
Molecular FormulaC32H31N3O7
Molecular Weight569.61 g/mol
Exact Mass569.22
IUPAC Name(2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)/C=C/c1ccc(O[C@@H]2C[C@@H](C(=O)O)N(C(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C2)cc1
InChIInChI=1S/C32H31N3O7/c36-29(37)13-8-20-6-10-24(11-7-20)42-25-17-28(32(39)40)34(18-25)31(38)21-9-12-27-26(16-21)33-30(22-14-15-41-19-22)35(27)23-4-2-1-3-5-23/h6-16,19,23,25,28H,1-5,17-18H2,(H,36,37)(H,39,40)/b13-8+/t25-,28+/m1/s1
InChIKeyWCHRFVKUYMAQJJ-BXAXLWATSA-N
XLogP5.65
TPSA135.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid (CID 6476725) is (2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)/C=C/c1ccc(O[C@@H]2C[C@@H](C(=O)O)N(C(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C2)cc1.
What is the InChIKey of (2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WCHRFVKUYMAQJJ-BXAXLWATSA-N. The full InChI is InChI=1S/C32H31N3O7/c36-29(37)13-8-20-6-10-24(11-7-20)42-25-17-28(32(39)40)34(18-25)31(38)21-9-12-27-26(16-21)33-30(22-14-15-41-19-22)35(27)23-4-2-1-3-5-23/h6-16,19,23,25,28H,1-5,17-18H2,(H,36,37)(H,39,40)/b13-8+/t25-,28+/m1/s1.
What are the key properties of (2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 569.61 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[4-[(E)-2-carboxyethenyl]phenoxy]-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6476725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).