(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

IUPAC(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
SMILESCc1ccc(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
InChIInChI=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
InChIKeyADRSGXJVPWQWTQ-LYVWIQQISA-N
MW773.98 g/mol
LogP4.87
Rot. Bonds13

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 CID122184333
Molecular FormulaC39H47N7O6S2
Molecular Weight773.98 g/mol
Exact Mass773.30
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
SMILESCc1ccc(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
InChIInChI=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
InChIKeyADRSGXJVPWQWTQ-LYVWIQQISA-N
XLogP4.87
TPSA172.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.98
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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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).