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

C27H31N5O4S — CID 23764765

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

N-(2-aminoethyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23764765) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 23764765
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-(2-aminoethyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: NCCNC(=O)C1CC(N(CCc2ccccc2)Cc2ccc([N+](=O)[O-])cc2)CN1C(=O)c1cccs1
• InChI: InChI=1S/C27H31N5O4S/c28-13-14-29-26(33)24-17-23(19-31(24)27(34)25-7-4-16-37-25)30(15-12-20-5-2-1-3-6-20)18-21-8-10-22(11-9-21)32(35)36/h1-11,16,23-24H,12-15,17-19,28H2,(H,29,33)
• InChIKey: ULHMAJJGYRIZSH-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-(2-aminoethyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 23764765) is N-(2-aminoethyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-(2-aminoethyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is NCCNC(=O)C1CC(N(CCc2ccccc2)Cc2ccc([N+](=O)[O-])cc2)CN1C(=O)c1cccs1.

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

The InChIKey is ULHMAJJGYRIZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c28-13-14-29-26(33)24-17-23(19-31(24)27(34)25-7-4-16-37-25)30(15-12-20-5-2-1-3-6-20)18-21-8-10-22(11-9-21)32(35)36/h1-11,16,23-24H,12-15,17-19,28H2,(H,29,33).

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

N-(2-aminoethyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-4-[(4-nitrophenyl)methyl-(2-phenylethyl)amino]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23764765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).