(2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-2-(4-fluorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide

C30H38FN7O6 — CID 146229595

About (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-2-(4-fluorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-2-(4-fluorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide (PubChem CID 146229595) has the molecular formula C30H38FN7O6 and a molecular weight of 611.68 g/mol. Its IUPAC name is (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-2-(4-fluorobenzoyl)iminopropanoyl]-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-[3-cyclohexyl-2-(4-fluorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 146229595
• Molecular Formula: C30H38FN7O6
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.29
• IUPAC Name: (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-2-(4-fluorobenzoyl)iminopropanoyl]-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(F)cc1)C(=O)C(N)=O
• InChI: InChI=1S/C30H38FN7O6/c1-17(25(39)26(32)40)34-28(42)23-14-21(38-24(15-33-36-38)30(2,3)44)16-37(23)29(43)22(13-18-7-5-4-6-8-18)35-27(41)19-9-11-20(31)12-10-19/h9-12,15,17-18,21,23,44H,4-8,13-14,16H2,1-3H3,(H2,32,40)(H,34,42)/b35-22-/t17?,21-,23-/m0/s1
• InChIKey: BRBNMXSKBWGNTI-QCCMDSBOSA-N
• XLogP: 1.60
• TPSA: 189.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[3-cyclohexyl-2-(4-fluorobenzoyl)iminopropanoyl]-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-[3-cyclohexyl-2-(4-fluorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide (CID 146229595) is (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-2-(4-fluorobenzoyl)iminopropanoyl]-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-[3-cyclohexyl-2-(4-fluorobenzoyl)iminopropanoyl]-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-[3-cyclohexyl-2-(4-fluorobenzoyl)iminopropanoyl]-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(F)cc1)C(=O)C(N)=O.

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

The InChIKey is BRBNMXSKBWGNTI-QCCMDSBOSA-N. The full InChI is InChI=1S/C30H38FN7O6/c1-17(25(39)26(32)40)34-28(42)23-14-21(38-24(15-33-36-38)30(2,3)44)16-37(23)29(43)22(13-18-7-5-4-6-8-18)35-27(41)19-9-11-20(31)12-10-19/h9-12,15,17-18,21,23,44H,4-8,13-14,16H2,1-3H3,(H2,32,40)(H,34,42)/b35-22-/t17?,21-,23-/m0/s1.

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

(2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-2-(4-fluorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 611.68 g/mol, XLogP of 1.60, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-2-(4-fluorobenzoyl)iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146229595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).