(2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-(4-cyanobenzoyl)imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide

C31H38N8O6 — CID 146229778

About (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-(4-cyanobenzoyl)imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-(4-cyanobenzoyl)imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide (PubChem CID 146229778) has the molecular formula C31H38N8O6 and a molecular weight of 618.70 g/mol. Its IUPAC name is (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-(4-cyanobenzoyl)imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-(4-cyanobenzoyl)imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 146229778
• Molecular Formula: C31H38N8O6
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.29
• IUPAC Name: (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-(4-cyanobenzoyl)imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
• SMILES: CC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)/C(CC1CCCCC1)=N\C(=O)c1ccc(C#N)cc1)C(=O)C(N)=O
• InChI: InChI=1S/C31H38N8O6/c1-18(26(40)27(33)41)35-29(43)24-14-22(39-25(16-34-37-39)31(2,3)45)17-38(24)30(44)23(13-19-7-5-4-6-8-19)36-28(42)21-11-9-20(15-32)10-12-21/h9-12,16,18-19,22,24,45H,4-8,13-14,17H2,1-3H3,(H2,33,41)(H,35,43)/b36-23-/t18?,22-,24-/m0/s1
• InChIKey: NXQDYFCPALCVTQ-HXNKHAQLSA-N
• XLogP: 1.33
• TPSA: 213.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-(4-cyanobenzoyl)imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-(4-cyanobenzoyl)imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide (CID 146229778) is (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-(4-cyanobenzoyl)imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-(4-cyanobenzoyl)imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-(4-cyanobenzoyl)imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide is CC(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)/C(CC1CCCCC1)=N\C(=O)c1ccc(C#N)cc1)C(=O)C(N)=O.

What is the InChIKey of (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-(4-cyanobenzoyl)imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is NXQDYFCPALCVTQ-HXNKHAQLSA-N. The full InChI is InChI=1S/C31H38N8O6/c1-18(26(40)27(33)41)35-29(43)24-14-22(39-25(16-34-37-39)31(2,3)45)17-38(24)30(44)23(13-19-7-5-4-6-8-19)36-28(42)21-11-9-20(15-32)10-12-21/h9-12,16,18-19,22,24,45H,4-8,13-14,17H2,1-3H3,(H2,33,41)(H,35,43)/b36-23-/t18?,22-,24-/m0/s1.

What are the key properties of (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-(4-cyanobenzoyl)imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-(4-cyanobenzoyl)imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 618.70 g/mol, XLogP of 1.33, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-(4-cyanobenzoyl)imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146229778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).