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

C32H40F3N7O8 — CID 146229970

About (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]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-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide (PubChem CID 146229970) has the molecular formula C32H40F3N7O8 and a molecular weight of 707.71 g/mol. Its IUPAC name is (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]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-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 146229970
• Molecular Formula: C32H40F3N7O8
• Molecular Weight: 707.71 g/mol
• Exact Mass: 707.29
• IUPAC Name: (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]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(C(O)(O)C(F)(F)F)cc1)C(=O)C(N)=O
• InChI: InChI=1S/C32H40F3N7O8/c1-17(25(43)26(36)44)38-28(46)23-14-21(42-24(15-37-40-42)30(2,3)48)16-41(23)29(47)22(13-18-7-5-4-6-8-18)39-27(45)19-9-11-20(12-10-19)31(49,50)32(33,34)35/h9-12,15,17-18,21,23,48-50H,4-8,13-14,16H2,1-3H3,(H2,36,44)(H,38,46)/b39-22+/t17?,21-,23-/m0/s1
• InChIKey: QAVAWMIAOFNNHI-MWQDSNBASA-N
• XLogP: 1.16
• TPSA: 230.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.71
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]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-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide (CID 146229970) is (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3-cyclohexyl-2-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]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-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]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-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]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(C(O)(O)C(F)(F)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-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is QAVAWMIAOFNNHI-MWQDSNBASA-N. The full InChI is InChI=1S/C32H40F3N7O8/c1-17(25(43)26(36)44)38-28(46)23-14-21(42-24(15-37-40-42)30(2,3)48)16-41(23)29(47)22(13-18-7-5-4-6-8-18)39-27(45)19-9-11-20(12-10-19)31(49,50)32(33,34)35/h9-12,15,17-18,21,23,48-50H,4-8,13-14,16H2,1-3H3,(H2,36,44)(H,38,46)/b39-22+/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-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]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-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 707.71 g/mol, XLogP of 1.16, 11 rotatable bonds, 5 hydrogen bond donors, and 11 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-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]iminopropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146229970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).