(2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C30H36N4O3 — CID 118757133

About (2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 118757133) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is (2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 118757133
• Molecular Formula: C30H36N4O3
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.28
• IUPAC Name: (2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(C/C=C/c3ccccc3)C2)c(OC)c1C
• InChI: InChI=1S/C30H36N4O3/c1-22-28(36-2)14-13-25(29(22)37-3)20-32-26-17-27(30(35)33-19-24-11-7-15-31-18-24)34(21-26)16-8-12-23-9-5-4-6-10-23/h4-15,18,26-27,32H,16-17,19-21H2,1-3H3,(H,33,35)/b12-8+/t26-,27-/m0/s1
• InChIKey: KNWMBYWERWHLQQ-XFUVCZHPSA-N
• XLogP: 3.97
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 118757133) is (2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is COc1ccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(C/C=C/c3ccccc3)C2)c(OC)c1C.

What is the InChIKey of (2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is KNWMBYWERWHLQQ-XFUVCZHPSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-22-28(36-2)14-13-25(29(22)37-3)20-32-26-17-27(30(35)33-19-24-11-7-15-31-18-24)34(21-26)16-8-12-23-9-5-4-6-10-23/h4-15,18,26-27,32H,16-17,19-21H2,1-3H3,(H,33,35)/b12-8+/t26-,27-/m0/s1.

What are the key properties of (2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

(2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 500.64 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118757133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).