[3-cyclohexyl-1-[(2S,4S)-2-[(1,1-dihydroxy-4-oxamoylthian-4-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

C27H43N7O9S — CID 146192013

About [3-cyclohexyl-1-[(2S,4S)-2-[(1,1-dihydroxy-4-oxamoylthian-4-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

[3-cyclohexyl-1-[(2S,4S)-2-[(1,1-dihydroxy-4-oxamoylthian-4-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 146192013) has the molecular formula C27H43N7O9S and a molecular weight of 641.75 g/mol. Its IUPAC name is [3-cyclohexyl-1-[(2S,4S)-2-[(1,1-dihydroxy-4-oxamoylthian-4-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-cyclohexyl-1-[(2S,4S)-2-[(1,1-dihydroxy-4-oxamoylthian-4-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 146192013
• Molecular Formula: C27H43N7O9S
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.28
• IUPAC Name: [3-cyclohexyl-1-[(2S,4S)-2-[(1,1-dihydroxy-4-oxamoylthian-4-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
• 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(CC2CCCCC2)NC(=O)O)C1
• InChI: InChI=1S/C27H43N7O9S/c1-26(2,41)20-14-29-32-34(20)17-13-19(23(37)31-27(21(35)22(28)36)8-10-44(42,43)11-9-27)33(15-17)24(38)18(30-25(39)40)12-16-6-4-3-5-7-16/h14,16-19,30,41-43H,3-13,15H2,1-2H3,(H2,28,36)(H,31,37)(H,39,40)/t17-,18?,19-/m0/s1
• InChIKey: JEFMNJQRMJTRIE-JVUMBYKBSA-N
• XLogP: 0.71
• TPSA: 250.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	7
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 [3-cyclohexyl-1-[(2S,4S)-2-[(1,1-dihydroxy-4-oxamoylthian-4-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [3-cyclohexyl-1-[(2S,4S)-2-[(1,1-dihydroxy-4-oxamoylthian-4-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 146192013) is [3-cyclohexyl-1-[(2S,4S)-2-[(1,1-dihydroxy-4-oxamoylthian-4-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [3-cyclohexyl-1-[(2S,4S)-2-[(1,1-dihydroxy-4-oxamoylthian-4-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [3-cyclohexyl-1-[(2S,4S)-2-[(1,1-dihydroxy-4-oxamoylthian-4-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid 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(CC2CCCCC2)NC(=O)O)C1.

What is the InChIKey of [3-cyclohexyl-1-[(2S,4S)-2-[(1,1-dihydroxy-4-oxamoylthian-4-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is JEFMNJQRMJTRIE-JVUMBYKBSA-N. The full InChI is InChI=1S/C27H43N7O9S/c1-26(2,41)20-14-29-32-34(20)17-13-19(23(37)31-27(21(35)22(28)36)8-10-44(42,43)11-9-27)33(15-17)24(38)18(30-25(39)40)12-16-6-4-3-5-7-16/h14,16-19,30,41-43H,3-13,15H2,1-2H3,(H2,28,36)(H,31,37)(H,39,40)/t17-,18?,19-/m0/s1.

What are the key properties of [3-cyclohexyl-1-[(2S,4S)-2-[(1,1-dihydroxy-4-oxamoylthian-4-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

[3-cyclohexyl-1-[(2S,4S)-2-[(1,1-dihydroxy-4-oxamoylthian-4-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 641.75 g/mol, XLogP of 0.71, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyclohexyl-1-[(2S,4S)-2-[(1,1-dihydroxy-4-oxamoylthian-4-yl)carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 146192013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).