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

C35H31N3O6S — CID 71624363

IUPAC(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1ccc(-c2ccccc2)cc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C35H31N3O6S/c1-2-28(32(39)34-37-29-15-9-10-16-31(29)44-34)36-33(40)30-21-27(45(42,43)26-13-7-4-8-14-26)22-38(30)35(41)25-19-17-24(18-20-25)23-11-5-3-6-12-23/h3-20,27-28,30H,2,21-22H2,1H3,(H,36,40)/t27-,28?,30+/m1/s1
InChIKeyBYZMQZRNSPONGN-YPXYZIOHSA-N
MW621.72 g/mol
LogP5.33
Rot. Bonds9

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

(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 71624363) has the molecular formula C35H31N3O6S and a molecular weight of 621.72 g/mol. Its IUPAC name is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID71624363
Molecular FormulaC35H31N3O6S
Molecular Weight621.72 g/mol
Exact Mass621.19
IUPAC Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1ccc(-c2ccccc2)cc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C35H31N3O6S/c1-2-28(32(39)34-37-29-15-9-10-16-31(29)44-34)36-33(40)30-21-27(45(42,43)26-13-7-4-8-14-26)22-38(30)35(41)25-19-17-24(18-20-25)23-11-5-3-6-12-23/h3-20,27-28,30H,2,21-22H2,1H3,(H,36,40)/t27-,28?,30+/m1/s1
InChIKeyBYZMQZRNSPONGN-YPXYZIOHSA-N
XLogP5.33
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 55.33
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-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide (CID 71624363) is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(4-phenylbenzoyl)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-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide is CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)c1ccc(-c2ccccc2)cc1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is BYZMQZRNSPONGN-YPXYZIOHSA-N. The full InChI is InChI=1S/C35H31N3O6S/c1-2-28(32(39)34-37-29-15-9-10-16-31(29)44-34)36-33(40)30-21-27(45(42,43)26-13-7-4-8-14-26)22-38(30)35(41)25-19-17-24(18-20-25)23-11-5-3-6-12-23/h3-20,27-28,30H,2,21-22H2,1H3,(H,36,40)/t27-,28?,30+/m1/s1.
What are the key properties of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 621.72 g/mol, XLogP of 5.33, 9 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-(4-phenylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71624363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).