4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C31H36N8O3 — CID 165163331

About 4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165163331) has the molecular formula C31H36N8O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165163331
• Molecular Formula: C31H36N8O3
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.29
• IUPAC Name: 4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N(Cc1cccnc1)C1CC(C(=O)NCc2ccc3c(c2)nnn3C)N(C(=O)C(N)CCc2ccccc2)C1
• InChI: InChI=1S/C31H36N8O3/c1-21(40)38(19-24-9-6-14-33-17-24)25-16-29(30(41)34-18-23-11-13-28-27(15-23)35-36-37(28)2)39(20-25)31(42)26(32)12-10-22-7-4-3-5-8-22/h3-9,11,13-15,17,25-26,29H,10,12,16,18-20,32H2,1-2H3,(H,34,41)
• InChIKey: STLLDNNDXBEVCH-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 139.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 165163331) is 4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is CC(=O)N(Cc1cccnc1)C1CC(C(=O)NCc2ccc3c(c2)nnn3C)N(C(=O)C(N)CCc2ccccc2)C1.

What is the InChIKey of 4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is STLLDNNDXBEVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O3/c1-21(40)38(19-24-9-6-14-33-17-24)25-16-29(30(41)34-18-23-11-13-28-27(15-23)35-36-37(28)2)39(20-25)31(42)26(32)12-10-22-7-4-3-5-8-22/h3-9,11,13-15,17,25-26,29H,10,12,16,18-20,32H2,1-2H3,(H,34,41).

What are the key properties of 4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 568.68 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[acetyl(pyridin-3-ylmethyl)amino]-1-(2-amino-4-phenylbutanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165163331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).