4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid

C27H35N3O3S — CID 87743359

IUPAC4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
SMILESCCCc1nc2c(C)cc(CNC(=O)C(CS)CC(C)C)cc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H35N3O3S/c1-5-6-24-29-25-18(4)12-20(14-28-26(31)22(16-34)11-17(2)3)13-23(25)30(24)15-19-7-9-21(10-8-19)27(32)33/h7-10,12-13,17,22,34H,5-6,11,14-16H2,1-4H3,(H,28,31)(H,32,33)
InChIKeyNMZFQGOBEADSFR-UHFFFAOYSA-N
MW481.66 g/mol
LogP5.25
Rot. Bonds11

About 4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid

4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid (PubChem CID 87743359) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is 4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
PubChem CID87743359
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC Name4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
SMILESCCCc1nc2c(C)cc(CNC(=O)C(CS)CC(C)C)cc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H35N3O3S/c1-5-6-24-29-25-18(4)12-20(14-28-26(31)22(16-34)11-17(2)3)13-23(25)30(24)15-19-7-9-21(10-8-19)27(32)33/h7-10,12-13,17,22,34H,5-6,11,14-16H2,1-4H3,(H,28,31)(H,32,33)
InChIKeyNMZFQGOBEADSFR-UHFFFAOYSA-N
XLogP5.25
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

2-bromo-4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
CID 87550144
4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid
CID 87218458
2-[4-[[4-methyl-2-propyl-6-[[2-(sulfanylmethyl)pentanoylamino]methyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 25165465
N-[[7-methyl-3-[(4-phenylphenyl)methyl]-2-propylbenzimidazol-5-yl]methyl]-2-(sulfanylmethyl)hexanamide
CID 141219080
4-[[6-[[[2-(cyclohexylmethyl)-3-sulfanylpropanoyl]amino]methyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
CID 87550344
4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218950
3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-7-methyl-N-(4-methyl-1-sulfanylpentan-2-yl)-2-propylbenzimidazole-5-carboxamide
CID 72582937
4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 75951837
2-bromo-4-[[4-chloro-2-ethyl-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218509
2-[4-[[6-[[(2R)-1-(2-chlorophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 87549971
2-[4-[[4-methyl-6-[(2-methyl-3-oxo-3-phenylpropyl)carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 57018987
2-[4-[[6-[[1-(4-bromophenyl)-3-sulfanylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 91540708

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid (CID 87743359) is 4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid is CCCc1nc2c(C)cc(CNC(=O)C(CS)CC(C)C)cc2n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is NMZFQGOBEADSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-5-6-24-29-25-18(4)12-20(14-28-26(31)22(16-34)11-17(2)3)13-23(25)30(24)15-19-7-9-21(10-8-19)27(32)33/h7-10,12-13,17,22,34H,5-6,11,14-16H2,1-4H3,(H,28,31)(H,32,33).
What are the key properties of 4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid?
4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 481.66 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 87743359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).