(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide

C29H33N3O6S — CID 71624118

IUPAC(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C1CCCCC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C29H33N3O6S/c1-2-22(26(33)28-31-23-15-9-10-16-25(23)38-28)30-27(34)24-17-21(39(36,37)20-13-7-4-8-14-20)18-32(24)29(35)19-11-5-3-6-12-19/h4,7-10,13-16,19,21-22,24H,2-3,5-6,11-12,17-18H2,1H3,(H,30,34)/t21-,22?,24+/m1/s1
InChIKeyCOPOVXUTXSVAAO-FTPWCCPUSA-N
MW551.67 g/mol
LogP3.93
Rot. Bonds8

About (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 71624118) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID71624118
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C1CCCCC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C29H33N3O6S/c1-2-22(26(33)28-31-23-15-9-10-16-25(23)38-28)30-27(34)24-17-21(39(36,37)20-13-7-4-8-14-20)18-32(24)29(35)19-11-5-3-6-12-19/h4,7-10,13-16,19,21-22,24H,2-3,5-6,11-12,17-18H2,1H3,(H,30,34)/t21-,22?,24+/m1/s1
InChIKeyCOPOVXUTXSVAAO-FTPWCCPUSA-N
XLogP3.93
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide (CID 71624118) is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide is CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C1CCCCC1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is COPOVXUTXSVAAO-FTPWCCPUSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-2-22(26(33)28-31-23-15-9-10-16-25(23)38-28)30-27(34)24-17-21(39(36,37)20-13-7-4-8-14-20)18-32(24)29(35)19-11-5-3-6-12-19/h4,7-10,13-16,19,21-22,24H,2-3,5-6,11-12,17-18H2,1H3,(H,30,34)/t21-,22?,24+/m1/s1.
What are the key properties of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71624118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).