(2S,4S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide

C₃₉H₄₇N₇O₆S₂ — CID 122184333

About (2S,4S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 122184333) has the molecular formula C₃₉H₄₇N₇O₆S₂ and a molecular weight of 773.98 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide
• PubChem CID: 122184333
• Molecular Formula: C₃₉H₄₇N₇O₆S₂
• Molecular Weight: 773.98 g/mol
• Exact Mass: 773.30
• IUPAC Name: (2S,4S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](n3cc(-c4ccccc4)nn3)CN2C(=O)[C@@H](NC(=O)c2cccs2)C2CCCCC2)cc1
• InChI: InChI=1S/C39H47N7O6S2/c1-25(2)21-31(36(47)43-54(51,52)30-18-16-26(3)17-19-30)40-37(48)33-22-29(46-24-32(42-44-46)27-11-6-4-7-12-27)23-45(33)39(50)35(28-13-8-5-9-14-28)41-38(49)34-15-10-20-53-34/h4,6-7,10-12,15-20,24-25,28-29,31,33,35H,5,8-9,13-14,21-23H2,1-3H3,(H,40,48)(H,41,49)(H,43,47)/t29-,31-,33-,35-/m0/s1
• InChIKey: ADRSGXJVPWQWTQ-LYVWIQQISA-N
• XLogP: 4.87
• TPSA: 172.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.98
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide (CID 122184333) is (2S,4S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2C[C@H](n3cc(-c4ccccc4)nn3)CN2C(=O)[C@@H](NC(=O)c2cccs2)C2CCCCC2)cc1.

What is the InChIKey of (2S,4S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is ADRSGXJVPWQWTQ-LYVWIQQISA-N. The full InChI is InChI=1S/C39H47N7O6S2/c1-25(2)21-31(36(47)43-54(51,52)30-18-16-26(3)17-19-30)40-37(48)33-22-29(46-24-32(42-44-46)27-11-6-4-7-12-27)23-45(33)39(50)35(28-13-8-5-9-14-28)41-38(49)34-15-10-20-53-34/h4,6-7,10-12,15-20,24-25,28-29,31,33,35H,5,8-9,13-14,21-23H2,1-3H3,(H,40,48)(H,41,49)(H,43,47)/t29-,31-,33-,35-/m0/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 773.98 g/mol, XLogP of 4.87, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 122184333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122184333 — identifiers, structure, computed properties (public domain)

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