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

C26H41N7O7S — CID 146192250

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

(2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide (PubChem CID 146192250) has the molecular formula C26H41N7O7S and a molecular weight of 595.72 g/mol. Its IUPAC name is (2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide
• PubChem CID: 146192250
• Molecular Formula: C26H41N7O7S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.28
• IUPAC Name: (2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCS(=O)(=O)CC2)N(C(=O)C(N)CC2CCCCC2)C1
• InChI: InChI=1S/C26H41N7O7S/c1-25(2,38)20-14-29-31-33(20)17-13-19(32(15-17)24(37)18(27)12-16-6-4-3-5-7-16)23(36)30-26(21(34)22(28)35)8-10-41(39,40)11-9-26/h14,16-19,38H,3-13,15,27H2,1-2H3,(H2,28,35)(H,30,36)/t17-,18?,19-/m0/s1
• InChIKey: IQQJXNBCUUYKEE-JVUMBYKBSA-N
• XLogP: -0.94
• TPSA: 220.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide (CID 146192250) is (2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCS(=O)(=O)CC2)N(C(=O)C(N)CC2CCCCC2)C1.

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

The InChIKey is IQQJXNBCUUYKEE-JVUMBYKBSA-N. The full InChI is InChI=1S/C26H41N7O7S/c1-25(2,38)20-14-29-31-33(20)17-13-19(32(15-17)24(37)18(27)12-16-6-4-3-5-7-16)23(36)30-26(21(34)22(28)35)8-10-41(39,40)11-9-26/h14,16-19,38H,3-13,15,27H2,1-2H3,(H2,28,35)(H,30,36)/t17-,18?,19-/m0/s1.

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

(2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 595.72 g/mol, XLogP of -0.94, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146192250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).