1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C31H37N7O4 — CID 165163659

About 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165163659) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165163659
• Molecular Formula: C31H37N7O4
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.29
• IUPAC Name: 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4c(C)noc4C)CN3)C2)cc1
• InChI: InChI=1S/C31H37N7O4/c1-18-29(19(2)42-35-18)23-14-26(32-16-23)31(40)38-17-22(11-20-5-8-24(41-4)9-6-20)13-28(38)30(39)33-15-21-7-10-27-25(12-21)34-36-37(27)3/h5-10,12,22-23,26,28,32H,11,13-17H2,1-4H3,(H,33,39)
• InChIKey: MJLWZRXNDIJRSH-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 127.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 165163659) is 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4c(C)noc4C)CN3)C2)cc1.

What is the InChIKey of 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is MJLWZRXNDIJRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-18-29(19(2)42-35-18)23-14-26(32-16-23)31(40)38-17-22(11-20-5-8-24(41-4)9-6-20)13-28(38)30(39)33-15-21-7-10-27-25(12-21)34-36-37(27)3/h5-10,12,22-23,26,28,32H,11,13-17H2,1-4H3,(H,33,39).

What are the key properties of 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 571.68 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-2-carbonyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).