1-[2-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

C31H40N8O4 — CID 139553584

About 1-[2-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide

1-[2-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 139553584) has the molecular formula C31H40N8O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is 1-[2-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139553584
• Molecular Formula: C31H40N8O4
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.32
• IUPAC Name: 1-[2-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CC2CC(C(=O)NCC3=Cc4nnn(C)c4CC3)N(C(=O)C(N)CCC(=O)N3CCCC3C#N)C2)cc1
• InChI: InChI=1S/C31H40N8O4/c1-37-27-11-7-21(15-26(27)35-36-37)18-34-30(41)28-16-22(14-20-5-8-24(43-2)9-6-20)19-39(28)31(42)25(33)10-12-29(40)38-13-3-4-23(38)17-32/h5-6,8-9,15,22-23,25,28H,3-4,7,10-14,16,18-19,33H2,1-2H3,(H,34,41)
• InChIKey: KFBWZSBZLCSWCH-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 159.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 139553584) is 1-[2-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is COc1ccc(CC2CC(C(=O)NCC3=Cc4nnn(C)c4CC3)N(C(=O)C(N)CCC(=O)N3CCCC3C#N)C2)cc1.

What is the InChIKey of 1-[2-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is KFBWZSBZLCSWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O4/c1-37-27-11-7-21(15-26(27)35-36-37)18-34-30(41)28-16-22(14-20-5-8-24(43-2)9-6-20)19-39(28)31(42)25(33)10-12-29(40)38-13-3-4-23(38)17-32/h5-6,8-9,15,22-23,25,28H,3-4,7,10-14,16,18-19,33H2,1-2H3,(H,34,41).

What are the key properties of 1-[2-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide?

1-[2-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 1.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methyl-6,7-dihydrobenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).