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

C29H27N3O6S — CID 71624115

IUPAC(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-benzoylpyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C29H27N3O6S/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/h3-16,21-22,24H,2,17-18H2,1H3,(H,30,34)/t21-,22?,24+/m1/s1
InChIKeyFSENSIQKQXFHBB-FTPWCCPUSA-N
MW545.62 g/mol
LogP3.66
Rot. Bonds8

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

(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-benzoylpyrrolidine-2-carboxamide (PubChem CID 71624115) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-benzoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-benzoylpyrrolidine-2-carboxamide
PubChem CID71624115
Molecular FormulaC29H27N3O6S
Molecular Weight545.62 g/mol
Exact Mass545.16
IUPAC Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-benzoylpyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C29H27N3O6S/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/h3-16,21-22,24H,2,17-18H2,1H3,(H,30,34)/t21-,22?,24+/m1/s1
InChIKeyFSENSIQKQXFHBB-FTPWCCPUSA-N
XLogP3.66
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.66
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-benzoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-benzoylpyrrolidine-2-carboxamide (CID 71624115) is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-benzoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-benzoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-benzoylpyrrolidine-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-benzoylpyrrolidine-2-carboxamide?
The InChIKey is FSENSIQKQXFHBB-FTPWCCPUSA-N. The full InChI is InChI=1S/C29H27N3O6S/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/h3-16,21-22,24H,2,17-18H2,1H3,(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-benzoylpyrrolidine-2-carboxamide?
(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-benzoylpyrrolidine-2-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 3.66, 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-benzoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71624115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).