4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid

C30H38FN3O3S — CID 87550344

IUPAC4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
SMILESCCCc1nc2c(C)cc(CNC(=O)C(CS)CC3CCCCC3)cc2n1Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C30H38FN3O3S/c1-3-7-27-33-28-19(2)12-22(16-32-29(35)23(18-38)13-20-8-5-4-6-9-20)15-26(28)34(27)17-21-10-11-24(30(36)37)25(31)14-21/h10-12,14-15,20,23,38H,3-9,13,16-18H2,1-2H3,(H,32,35)(H,36,37)
InChIKeyRIEFEHNHKIKOMW-UHFFFAOYSA-N
MW539.72 g/mol
LogP6.32
Rot. Bonds11

About 4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid

4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 87550344) has the molecular formula C30H38FN3O3S and a molecular weight of 539.72 g/mol. Its IUPAC name is 4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID87550344
Molecular FormulaC30H38FN3O3S
Molecular Weight539.72 g/mol
Exact Mass539.26
IUPAC Name4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
SMILESCCCc1nc2c(C)cc(CNC(=O)C(CS)CC3CCCCC3)cc2n1Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C30H38FN3O3S/c1-3-7-27-33-28-19(2)12-22(16-32-29(35)23(18-38)13-20-8-5-4-6-9-20)15-26(28)34(27)17-21-10-11-24(30(36)37)25(31)14-21/h10-12,14-15,20,23,38H,3-9,13,16-18H2,1-2H3,(H,32,35)(H,36,37)
InChIKeyRIEFEHNHKIKOMW-UHFFFAOYSA-N
XLogP6.32
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid (CID 87550344) is 4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid is CCCc1nc2c(C)cc(CNC(=O)C(CS)CC3CCCCC3)cc2n1Cc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is RIEFEHNHKIKOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O3S/c1-3-7-27-33-28-19(2)12-22(16-32-29(35)23(18-38)13-20-8-5-4-6-9-20)15-26(28)34(27)17-21-10-11-24(30(36)37)25(31)14-21/h10-12,14-15,20,23,38H,3-9,13,16-18H2,1-2H3,(H,32,35)(H,36,37).
What are the key properties of 4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid?
4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 539.72 g/mol, XLogP of 6.32, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 87550344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).