(2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide

C38H52N8O7S — CID 146192278

About (2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide (PubChem CID 146192278) has the molecular formula C38H52N8O7S and a molecular weight of 764.95 g/mol. Its IUPAC name is (2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
• PubChem CID: 146192278
• Molecular Formula: C38H52N8O7S
• Molecular Weight: 764.95 g/mol
• Exact Mass: 764.37
• IUPAC Name: (2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCSCC2)N(C(=O)C(CC2CCCCC2)NC(=O)c2ccc(C(=O)N3CCCC3)cc2)C1
• InChI: InChI=1S/C38H52N8O7S/c1-37(2,53)30-22-40-43-46(30)27-21-29(34(50)42-38(31(47)32(39)48)14-18-54-19-15-38)45(23-27)36(52)28(20-24-8-4-3-5-9-24)41-33(49)25-10-12-26(13-11-25)35(51)44-16-6-7-17-44/h10-13,22,24,27-29,53H,3-9,14-21,23H2,1-2H3,(H2,39,48)(H,41,49)(H,42,50)/t27-,28?,29-/m0/s1
• InChIKey: GRMJBOCKDPOJPP-QBGWAWDMSA-N
• XLogP: 2.09
• TPSA: 209.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.95
LogP ≤ 5	2.09
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-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide (CID 146192278) is (2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCSCC2)N(C(=O)C(CC2CCCCC2)NC(=O)c2ccc(C(=O)N3CCCC3)cc2)C1.

What is the InChIKey of (2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide?

The InChIKey is GRMJBOCKDPOJPP-QBGWAWDMSA-N. The full InChI is InChI=1S/C38H52N8O7S/c1-37(2,53)30-22-40-43-46(30)27-21-29(34(50)42-38(31(47)32(39)48)14-18-54-19-15-38)45(23-27)36(52)28(20-24-8-4-3-5-9-24)41-33(49)25-10-12-26(13-11-25)35(51)44-16-6-7-17-44/h10-13,22,24,27-29,53H,3-9,14-21,23H2,1-2H3,(H2,39,48)(H,41,49)(H,42,50)/t27-,28?,29-/m0/s1.

What are the key properties of (2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide?

(2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 764.95 g/mol, XLogP of 2.09, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[3-cyclohexyl-2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoylthian-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146192278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).