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

C28H27N3O5S — CID 71625896

IUPAC(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-phenylpyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1c1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C28H27N3O5S/c1-2-22(26(32)28-30-23-15-9-10-16-25(23)36-28)29-27(33)24-17-21(18-31(24)19-11-5-3-6-12-19)37(34,35)20-13-7-4-8-14-20/h3-16,21-22,24H,2,17-18H2,1H3,(H,29,33)/t21-,22?,24+/m1/s1
InChIKeyQXSMKQXHHHSKDK-FTPWCCPUSA-N
MW517.61 g/mol
LogP4.03
Rot. Bonds8

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

(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-phenylpyrrolidine-2-carboxamide (PubChem CID 71625896) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-phenylpyrrolidine-2-carboxamide
PubChem CID71625896
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-phenylpyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1c1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C28H27N3O5S/c1-2-22(26(32)28-30-23-15-9-10-16-25(23)36-28)29-27(33)24-17-21(18-31(24)19-11-5-3-6-12-19)37(34,35)20-13-7-4-8-14-20/h3-16,21-22,24H,2,17-18H2,1H3,(H,29,33)/t21-,22?,24+/m1/s1
InChIKeyQXSMKQXHHHSKDK-FTPWCCPUSA-N
XLogP4.03
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.03
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-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-phenylpyrrolidine-2-carboxamide (CID 71625896) is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-phenylpyrrolidine-2-carboxamide is CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1c1ccccc1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-phenylpyrrolidine-2-carboxamide?
The InChIKey is QXSMKQXHHHSKDK-FTPWCCPUSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-2-22(26(32)28-30-23-15-9-10-16-25(23)36-28)29-27(33)24-17-21(18-31(24)19-11-5-3-6-12-19)37(34,35)20-13-7-4-8-14-20/h3-16,21-22,24H,2,17-18H2,1H3,(H,29,33)/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-phenylpyrrolidine-2-carboxamide?
(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-phenylpyrrolidine-2-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 4.03, 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-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71625896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).