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

C26H29N3O7S — CID 71624240

IUPAC(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)CCOC)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C26H29N3O7S/c1-3-19(24(31)26-28-20-11-7-8-12-22(20)36-26)27-25(32)21-15-18(16-29(21)23(30)13-14-35-2)37(33,34)17-9-5-4-6-10-17/h4-12,18-19,21H,3,13-16H2,1-2H3,(H,27,32)/t18-,19?,21+/m1/s1
InChIKeyDNJZWSXJEIJPOU-DRPMKMPGSA-N
MW527.60 g/mol
LogP2.39
Rot. Bonds10

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

(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide (PubChem CID 71624240) has the molecular formula C26H29N3O7S and a molecular weight of 527.60 g/mol. Its IUPAC name is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide
PubChem CID71624240
Molecular FormulaC26H29N3O7S
Molecular Weight527.60 g/mol
Exact Mass527.17
IUPAC Name(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)CCOC)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C26H29N3O7S/c1-3-19(24(31)26-28-20-11-7-8-12-22(20)36-26)27-25(32)21-15-18(16-29(21)23(30)13-14-35-2)37(33,34)17-9-5-4-6-10-17/h4-12,18-19,21H,3,13-16H2,1-2H3,(H,27,32)/t18-,19?,21+/m1/s1
InChIKeyDNJZWSXJEIJPOU-DRPMKMPGSA-N
XLogP2.39
TPSA135.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(3-methoxypropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide (CID 71624240) is (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(3-methoxypropanoyl)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-(3-methoxypropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide is CCC(NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2)CN1C(=O)CCOC)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is DNJZWSXJEIJPOU-DRPMKMPGSA-N. The full InChI is InChI=1S/C26H29N3O7S/c1-3-19(24(31)26-28-20-11-7-8-12-22(20)36-26)27-25(32)21-15-18(16-29(21)23(30)13-14-35-2)37(33,34)17-9-5-4-6-10-17/h4-12,18-19,21H,3,13-16H2,1-2H3,(H,27,32)/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-(3-methoxypropanoyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-(3-methoxypropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 2.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3-methoxypropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71624240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).