N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C30H41N5O5S — CID 23878610

About N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23878610) has the molecular formula C30H41N5O5S and a molecular weight of 583.76 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 23878610
• Molecular Formula: C30H41N5O5S
• Molecular Weight: 583.76 g/mol
• Exact Mass: 583.28
• IUPAC Name: N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: COc1ccc(C(=O)N(CCN2CCOCC2)C2CC(C(=O)NC3CCC(N)CC3)N(C(=O)c3cccs3)C2)cc1
• InChI: InChI=1S/C30H41N5O5S/c1-39-25-10-4-21(5-11-25)29(37)34(13-12-33-14-16-40-17-15-33)24-19-26(28(36)32-23-8-6-22(31)7-9-23)35(20-24)30(38)27-3-2-18-41-27/h2-5,10-11,18,22-24,26H,6-9,12-17,19-20,31H2,1H3,(H,32,36)
• InChIKey: AGOQBVGHLYAHRI-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 117.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.76
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 23878610) is N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is COc1ccc(C(=O)N(CCN2CCOCC2)C2CC(C(=O)NC3CCC(N)CC3)N(C(=O)c3cccs3)C2)cc1.

What is the InChIKey of N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is AGOQBVGHLYAHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O5S/c1-39-25-10-4-21(5-11-25)29(37)34(13-12-33-14-16-40-17-15-33)24-19-26(28(36)32-23-8-6-22(31)7-9-23)35(20-24)30(38)27-3-2-18-41-27/h2-5,10-11,18,22-24,26H,6-9,12-17,19-20,31H2,1H3,(H,32,36).

What are the key properties of N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 583.76 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminocyclohexyl)-4-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23878610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).