(2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C31H35N7O4 — CID 167175979

About (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 167175979) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 167175979
• Molecular Formula: C31H35N7O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3CC(c4ccc[nH]c4=O)CN3)C2)cc1
• InChI: InChI=1S/C31H35N7O4/c1-37-27-10-7-20(13-25(27)35-36-37)16-34-30(40)28-14-21(12-19-5-8-23(42-2)9-6-19)18-38(28)31(41)26-15-22(17-33-26)24-4-3-11-32-29(24)39/h3-11,13,21-22,26,28,33H,12,14-18H2,1-2H3,(H,32,39)(H,34,40)/t21-,22?,26-,28+/m1/s1
• InChIKey: YUIVNRCCANBSFU-BTOBEXQLSA-N
• XLogP: 1.89
• TPSA: 134.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 167175979) is (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is COc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)[C@H]3CC(c4ccc[nH]c4=O)CN3)C2)cc1.

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

The InChIKey is YUIVNRCCANBSFU-BTOBEXQLSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-37-27-10-7-20(13-25(27)35-36-37)16-34-30(40)28-14-21(12-19-5-8-23(42-2)9-6-19)18-38(28)31(41)26-15-22(17-33-26)24-4-3-11-32-29(24)39/h3-11,13,21-22,26,28,33H,12,14-18H2,1-2H3,(H,32,39)(H,34,40)/t21-,22?,26-,28+/m1/s1.

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

(2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 569.67 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[(2R)-4-(2-oxo-1H-pyridin-3-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167175979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).