(2S,4S)-1-[(2S)-2-benzamido-2-cyclohexylacetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide

C41H49N7O6S — CID 122184335

IUPAC(2S,4S)-1-[(2S)-2-benzamido-2-cyclohexylacetyl]-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)c2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C41H49N7O6S/c1-27(2)23-34(39(50)45-55(53,54)33-21-19-28(3)20-22-33)42-40(51)36-24-32(48-26-35(44-46-48)29-13-7-4-8-14-29)25-47(36)41(52)37(30-15-9-5-10-16-30)43-38(49)31-17-11-6-12-18-31/h4,6-8,11-14,17-22,26-27,30,32,34,36-37H,5,9-10,15-16,23-25H2,1-3H3,(H,42,51)(H,43,49)(H,45,50)/t32-,34-,36-,37-/m0/s1
InChIKeyUIYBSQMTWOMYNG-SWRNYSIJSA-N
MW767.95 g/mol
LogP4.81
Rot. Bonds13

About (2S,4S)-1-[(2S)-2-benzamido-2-cyclohexylacetyl]-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-benzamido-2-cyclohexylacetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 122184335) has the molecular formula C41H49N7O6S and a molecular weight of 767.95 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-benzamido-2-cyclohexylacetyl]-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-benzamido-2-cyclohexylacetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID122184335
Molecular FormulaC41H49N7O6S
Molecular Weight767.95 g/mol
Exact Mass767.35
IUPAC Name(2S,4S)-1-[(2S)-2-benzamido-2-cyclohexylacetyl]-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)c2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C41H49N7O6S/c1-27(2)23-34(39(50)45-55(53,54)33-21-19-28(3)20-22-33)42-40(51)36-24-32(48-26-35(44-46-48)29-13-7-4-8-14-29)25-47(36)41(52)37(30-15-9-5-10-16-30)43-38(49)31-17-11-6-12-18-31/h4,6-8,11-14,17-22,26-27,30,32,34,36-37H,5,9-10,15-16,23-25H2,1-3H3,(H,42,51)(H,43,49)(H,45,50)/t32-,34-,36-,37-/m0/s1
InChIKeyUIYBSQMTWOMYNG-SWRNYSIJSA-N
XLogP4.81
TPSA172.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.95
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-1-[(2S)-2-benzamido-2-cyclohexylacetyl]-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-benzamido-2-cyclohexylacetyl]-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-benzamido-2-cyclohexylacetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide (CID 122184335) is (2S,4S)-1-[(2S)-2-benzamido-2-cyclohexylacetyl]-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-benzamido-2-cyclohexylacetyl]-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-benzamido-2-cyclohexylacetyl]-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)c2ccccc2)C2CCCCC2)cc1.
What is the InChIKey of (2S,4S)-1-[(2S)-2-benzamido-2-cyclohexylacetyl]-N-[(2S)-4-methyl-1-[(4-methylphenyl)sulfonylamino]-1-oxopentan-2-yl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is UIYBSQMTWOMYNG-SWRNYSIJSA-N. The full InChI is InChI=1S/C41H49N7O6S/c1-27(2)23-34(39(50)45-55(53,54)33-21-19-28(3)20-22-33)42-40(51)36-24-32(48-26-35(44-46-48)29-13-7-4-8-14-29)25-47(36)41(52)37(30-15-9-5-10-16-30)43-38(49)31-17-11-6-12-18-31/h4,6-8,11-14,17-22,26-27,30,32,34,36-37H,5,9-10,15-16,23-25H2,1-3H3,(H,42,51)(H,43,49)(H,45,50)/t32-,34-,36-,37-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-benzamido-2-cyclohexylacetyl]-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-benzamido-2-cyclohexylacetyl]-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 767.95 g/mol, XLogP of 4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-benzamido-2-cyclohexylacetyl]-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 122184335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).