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

C26H29N3O6S — CID 71624117

IUPAC(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C26H29N3O6S/c1-4-19(23(30)25-28-20-12-8-9-13-22(20)35-25)27-24(31)21-14-18(15-29(21)26(32)16(2)3)36(33,34)17-10-6-5-7-11-17/h5-13,16,18-19,21H,4,14-15H2,1-3H3,(H,27,31)/t18-,19?,21+/m1/s1
InChIKeyRCDRJAKFDMEFFG-DRPMKMPGSA-N
MW511.60 g/mol
LogP3.00
Rot. Bonds8

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

(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 71624117) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID71624117
Molecular FormulaC26H29N3O6S
Molecular Weight511.60 g/mol
Exact Mass511.18
IUPAC Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C26H29N3O6S/c1-4-19(23(30)25-28-20-12-8-9-13-22(20)35-25)27-24(31)21-14-18(15-29(21)26(32)16(2)3)36(33,34)17-10-6-5-7-11-17/h5-13,16,18-19,21H,4,14-15H2,1-3H3,(H,27,31)/t18-,19?,21+/m1/s1
InChIKeyRCDRJAKFDMEFFG-DRPMKMPGSA-N
XLogP3.00
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.00
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-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (CID 71624117) is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2-methylpropanoyl)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-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)C(C)C)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is RCDRJAKFDMEFFG-DRPMKMPGSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-4-19(23(30)25-28-20-12-8-9-13-22(20)35-25)27-24(31)21-14-18(15-29(21)26(32)16(2)3)36(33,34)17-10-6-5-7-11-17/h5-13,16,18-19,21H,4,14-15H2,1-3H3,(H,27,31)/t18-,19?,21+/m1/s1.
What are the key properties of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 511.60 g/mol, XLogP of 3.00, 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-(2-methylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71624117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).