(2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C29H36ClN5O — CID 118756237

About (2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 118756237) has the molecular formula C29H36ClN5O and a molecular weight of 506.09 g/mol. Its IUPAC name is (2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 118756237
• Molecular Formula: C29H36ClN5O
• Molecular Weight: 506.09 g/mol
• Exact Mass: 505.26
• IUPAC Name: (2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: CCN(CC)c1ccc(CN2C[C@@H](NCc3ccccc3Cl)C[C@H]2C(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C29H36ClN5O/c1-3-34(4-2)26-13-11-22(12-14-26)20-35-21-25(32-19-24-9-5-6-10-27(24)30)16-28(35)29(36)33-18-23-8-7-15-31-17-23/h5-15,17,25,28,32H,3-4,16,18-21H2,1-2H3,(H,33,36)/t25-,28-/m0/s1
• InChIKey: FWBDQPKXANUOSD-LSYYVWMOSA-N
• XLogP: 4.63
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.09
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 118756237) is (2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is CCN(CC)c1ccc(CN2C[C@@H](NCc3ccccc3Cl)C[C@H]2C(=O)NCc2cccnc2)cc1.

What is the InChIKey of (2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is FWBDQPKXANUOSD-LSYYVWMOSA-N. The full InChI is InChI=1S/C29H36ClN5O/c1-3-34(4-2)26-13-11-22(12-14-26)20-35-21-25(32-19-24-9-5-6-10-27(24)30)16-28(35)29(36)33-18-23-8-7-15-31-17-23/h5-15,17,25,28,32H,3-4,16,18-21H2,1-2H3,(H,33,36)/t25-,28-/m0/s1.

What are the key properties of (2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

(2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 506.09 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118756237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).