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

C32H42N8O9S — CID 146229606

About (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]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-(2-amino-2-oxoethyl)sulfonylbenzoyl]imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide (PubChem CID 146229606) has the molecular formula C32H42N8O9S and a molecular weight of 714.80 g/mol. Its IUPAC name is (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]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-(2-amino-2-oxoethyl)sulfonylbenzoyl]imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 146229606
• Molecular Formula: C32H42N8O9S
• Molecular Weight: 714.80 g/mol
• Exact Mass: 714.28
• IUPAC Name: (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]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(S(=O)(=O)CC(N)=O)cc1)C(=O)C(N)=O
• InChI: InChI=1S/C32H42N8O9S/c1-18(27(42)28(34)43)36-30(45)24-14-21(40-25(15-35-38-40)32(2,3)47)16-39(24)31(46)23(13-19-7-5-4-6-8-19)37-29(44)20-9-11-22(12-10-20)50(48,49)17-26(33)41/h9-12,15,18-19,21,24,47H,4-8,13-14,16-17H2,1-3H3,(H2,33,41)(H2,34,43)(H,36,45)/b37-23-/t18?,21-,24-/m0/s1
• InChIKey: VYRNOKJSKUDYSM-BRWVDIRWSA-N
• XLogP: -0.28
• TPSA: 267.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.80
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-(2-amino-2-oxoethyl)sulfonylbenzoyl]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-(2-amino-2-oxoethyl)sulfonylbenzoyl]imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide (CID 146229606) is (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]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-(2-amino-2-oxoethyl)sulfonylbenzoyl]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-(2-amino-2-oxoethyl)sulfonylbenzoyl]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(S(=O)(=O)CC(N)=O)cc1)C(=O)C(N)=O.

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

The InChIKey is VYRNOKJSKUDYSM-BRWVDIRWSA-N. The full InChI is InChI=1S/C32H42N8O9S/c1-18(27(42)28(34)43)36-30(45)24-14-21(40-25(15-35-38-40)32(2,3)47)16-39(24)31(46)23(13-19-7-5-4-6-8-19)37-29(44)20-9-11-22(12-10-20)50(48,49)17-26(33)41/h9-12,15,18-19,21,24,47H,4-8,13-14,16-17H2,1-3H3,(H2,33,41)(H2,34,43)(H,36,45)/b37-23-/t18?,21-,24-/m0/s1.

What are the key properties of (2S,4S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[4-(2-amino-2-oxoethyl)sulfonylbenzoyl]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-(2-amino-2-oxoethyl)sulfonylbenzoyl]imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 714.80 g/mol, XLogP of -0.28, 13 rotatable bonds, 4 hydrogen bond donors, and 12 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-(2-amino-2-oxoethyl)sulfonylbenzoyl]imino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146229606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).