(2S,4S)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide

C39H47N7O6S — CID 122184337

IUPAC(2S,4S)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-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](Cc2ccccc2)NC(=O)C(C)C)cc1
InChIInChI=1S/C39H47N7O6S/c1-25(2)20-32(37(48)43-53(51,52)31-18-16-27(5)17-19-31)40-38(49)35-22-30(46-24-34(42-44-46)29-14-10-7-11-15-29)23-45(35)39(50)33(41-36(47)26(3)4)21-28-12-8-6-9-13-28/h6-19,24-26,30,32-33,35H,20-23H2,1-5H3,(H,40,49)(H,41,47)(H,43,48)/t30-,32-,33-,35-/m0/s1
InChIKeyJTUBAEFMVZNWOW-GCWKJIDRSA-N
MW741.92 g/mol
LogP3.82
Rot. Bonds14

About (2S,4S)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide

(2S,4S)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 122184337) has the molecular formula C39H47N7O6S and a molecular weight of 741.92 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID122184337
Molecular FormulaC39H47N7O6S
Molecular Weight741.92 g/mol
Exact Mass741.33
IUPAC Name(2S,4S)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-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](Cc2ccccc2)NC(=O)C(C)C)cc1
InChIInChI=1S/C39H47N7O6S/c1-25(2)20-32(37(48)43-53(51,52)31-18-16-27(5)17-19-31)40-38(49)35-22-30(46-24-34(42-44-46)29-14-10-7-11-15-29)23-45(35)39(50)33(41-36(47)26(3)4)21-28-12-8-6-9-13-28/h6-19,24-26,30,32-33,35H,20-23H2,1-5H3,(H,40,49)(H,41,47)(H,43,48)/t30-,32-,33-,35-/m0/s1
InChIKeyJTUBAEFMVZNWOW-GCWKJIDRSA-N
XLogP3.82
TPSA172.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.92
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-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)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide (CID 122184337) is (2S,4S)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-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](Cc2ccccc2)NC(=O)C(C)C)cc1.
What is the InChIKey of (2S,4S)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is JTUBAEFMVZNWOW-GCWKJIDRSA-N. The full InChI is InChI=1S/C39H47N7O6S/c1-25(2)20-32(37(48)43-53(51,52)31-18-16-27(5)17-19-31)40-38(49)35-22-30(46-24-34(42-44-46)29-14-10-7-11-15-29)23-45(35)39(50)33(41-36(47)26(3)4)21-28-12-8-6-9-13-28/h6-19,24-26,30,32-33,35H,20-23H2,1-5H3,(H,40,49)(H,41,47)(H,43,48)/t30-,32-,33-,35-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide?
(2S,4S)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 741.92 g/mol, XLogP of 3.82, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-1-[(2S)-2-(2-methylpropanoylamino)-3-phenylpropanoyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 122184337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).