N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C25H34N6O5S — CID 23791721

About N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23791721) has the molecular formula C25H34N6O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 23791721
• Molecular Formula: C25H34N6O5S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.23
• IUPAC Name: N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: NCCNC(=O)C1CC(N(CCN2CCOCC2)Cc2ccc([N+](=O)[O-])cc2)CN1C(=O)c1cccs1
• InChI: InChI=1S/C25H34N6O5S/c26-7-8-27-24(32)22-16-21(18-30(22)25(33)23-2-1-15-37-23)29(10-9-28-11-13-36-14-12-28)17-19-3-5-20(6-4-19)31(34)35/h1-6,15,21-22H,7-14,16-18,26H2,(H,27,32)
• InChIKey: KLTJHHVQADJKNO-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 134.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 23791721) is N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is NCCNC(=O)C1CC(N(CCN2CCOCC2)Cc2ccc([N+](=O)[O-])cc2)CN1C(=O)c1cccs1.

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

The InChIKey is KLTJHHVQADJKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O5S/c26-7-8-27-24(32)22-16-21(18-30(22)25(33)23-2-1-15-37-23)29(10-9-28-11-13-36-14-12-28)17-19-3-5-20(6-4-19)31(34)35/h1-6,15,21-22H,7-14,16-18,26H2,(H,27,32).

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

N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 1.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23791721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).