(2S)-4-[(3,4-dimethoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C33H38N6O4 — CID 165163578

About (2S)-4-[(3,4-dimethoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-4-[(3,4-dimethoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 165163578) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is (2S)-4-[(3,4-dimethoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[(3,4-dimethoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 165163578
• Molecular Formula: C33H38N6O4
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.30
• IUPAC Name: (2S)-4-[(3,4-dimethoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CC2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3C[C@@H](c4ccccc4)CN3)C2)cc1OC
• InChI: InChI=1S/C33H38N6O4/c1-38-28-11-9-22(14-26(28)36-37-38)18-35-32(40)29-15-23(13-21-10-12-30(42-2)31(16-21)43-3)20-39(29)33(41)27-17-25(19-34-27)24-7-5-4-6-8-24/h4-12,14,16,23,25,27,29,34H,13,15,17-20H2,1-3H3,(H,35,40)/t23?,25-,27-,29+/m1/s1
• InChIKey: OAAQCZRPSPHIKZ-VUMHIBQHSA-N
• XLogP: 3.21
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3,4-dimethoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-4-[(3,4-dimethoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 165163578) is (2S)-4-[(3,4-dimethoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-4-[(3,4-dimethoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-4-[(3,4-dimethoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is COc1ccc(CC2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3C[C@@H](c4ccccc4)CN3)C2)cc1OC.

What is the InChIKey of (2S)-4-[(3,4-dimethoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is OAAQCZRPSPHIKZ-VUMHIBQHSA-N. The full InChI is InChI=1S/C33H38N6O4/c1-38-28-11-9-22(14-26(28)36-37-38)18-35-32(40)29-15-23(13-21-10-12-30(42-2)31(16-21)43-3)20-39(29)33(41)27-17-25(19-34-27)24-7-5-4-6-8-24/h4-12,14,16,23,25,27,29,34H,13,15,17-20H2,1-3H3,(H,35,40)/t23?,25-,27-,29+/m1/s1.

What are the key properties of (2S)-4-[(3,4-dimethoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

(2S)-4-[(3,4-dimethoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 582.71 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(3,4-dimethoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R,4S)-4-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).