2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C35H50N2O5S — CID 20623202

About 2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 20623202) has the molecular formula C35H50N2O5S and a molecular weight of 610.86 g/mol. Its IUPAC name is 2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
• PubChem CID: 20623202
• Molecular Formula: C35H50N2O5S
• Molecular Weight: 610.86 g/mol
• Exact Mass: 610.34
• IUPAC Name: 2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
• SMILES: Cc1ccccc1-c1cc(CN(C(C)C)C2(CC3CCCCC3)CCCC2)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O
• InChI: InChI=1S/C35H50N2O5S/c1-25(2)37(35(19-10-11-20-35)23-27-13-6-5-7-14-27)24-28-16-17-30(31(22-28)29-15-9-8-12-26(29)3)33(38)36-32(34(39)40)18-21-43(4,41)42/h8-9,12,15-17,22,25,27,32H,5-7,10-11,13-14,18-21,23-24H2,1-4H3,(H,36,38)(H,39,40)
• InChIKey: BWMMTEPHSYYMCR-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.86
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The IUPAC name of 2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 20623202) is 2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

What is the SMILES notation for 2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The canonical SMILES for 2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is Cc1ccccc1-c1cc(CN(C(C)C)C2(CC3CCCCC3)CCCC2)ccc1C(=O)NC(CCS(C)(=O)=O)C(=O)O.

What is the InChIKey of 2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The InChIKey is BWMMTEPHSYYMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O5S/c1-25(2)37(35(19-10-11-20-35)23-27-13-6-5-7-14-27)24-28-16-17-30(31(22-28)29-15-9-8-12-26(29)3)33(38)36-32(34(39)40)18-21-43(4,41)42/h8-9,12,15-17,22,25,27,32H,5-7,10-11,13-14,18-21,23-24H2,1-4H3,(H,36,38)(H,39,40).

What are the key properties of 2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 610.86 g/mol, XLogP of 6.77, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 20623202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).