N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide

C30H42N4O3S — CID 23964594

About N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide

N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide (PubChem CID 23964594) has the molecular formula C30H42N4O3S and a molecular weight of 538.76 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
• PubChem CID: 23964594
• Molecular Formula: C30H42N4O3S
• Molecular Weight: 538.76 g/mol
• Exact Mass: 538.30
• IUPAC Name: N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(C(=O)N2CC(N(CC(C)C)C(=O)c3cccs3)CC2C(=O)NCC2CCCC(CN)C2)cc1
• InChI: InChI=1S/C30H42N4O3S/c1-20(2)18-33(30(37)27-8-5-13-38-27)25-15-26(28(35)32-17-23-7-4-6-22(14-23)16-31)34(19-25)29(36)24-11-9-21(3)10-12-24/h5,8-13,20,22-23,25-26H,4,6-7,14-19,31H2,1-3H3,(H,32,35)
• InChIKey: BGTTZLNITNCLDV-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.76
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?

The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide (CID 23964594) is N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide is Cc1ccc(C(=O)N2CC(N(CC(C)C)C(=O)c3cccs3)CC2C(=O)NCC2CCCC(CN)C2)cc1.

What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?

The InChIKey is BGTTZLNITNCLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3S/c1-20(2)18-33(30(37)27-8-5-13-38-27)25-15-26(28(35)32-17-23-7-4-6-22(14-23)16-31)34(19-25)29(36)24-11-9-21(3)10-12-24/h5,8-13,20,22-23,25-26H,4,6-7,14-19,31H2,1-3H3,(H,32,35).

What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide?

N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 538.76 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methylbenzoyl)-4-[2-methylpropyl(thiophene-2-carbonyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23964594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).