(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C29H27N3O6S — CID 71624484

IUPAC(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC(Cc1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C29H27N3O6S/c1-19(33)32-18-22(39(36,37)21-12-6-3-7-13-21)17-25(32)28(35)30-24(16-20-10-4-2-5-11-20)27(34)29-31-23-14-8-9-15-26(23)38-29/h2-15,22,24-25H,16-18H2,1H3,(H,30,35)/t22-,24?,25+/m1/s1
InChIKeyUHATYBOYHJVLMK-KIDMSAQOSA-N
MW545.62 g/mol
LogP3.20
Rot. Bonds8

About (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 71624484) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID71624484
Molecular FormulaC29H27N3O6S
Molecular Weight545.62 g/mol
Exact Mass545.16
IUPAC Name(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC(Cc1ccccc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C29H27N3O6S/c1-19(33)32-18-22(39(36,37)21-12-6-3-7-13-21)17-25(32)28(35)30-24(16-20-10-4-2-5-11-20)27(34)29-31-23-14-8-9-15-26(23)38-29/h2-15,22,24-25H,16-18H2,1H3,(H,30,35)/t22-,24?,25+/m1/s1
InChIKeyUHATYBOYHJVLMK-KIDMSAQOSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 71624484) is (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC(Cc1ccccc1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is UHATYBOYHJVLMK-KIDMSAQOSA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-19(33)32-18-22(39(36,37)21-12-6-3-7-13-21)17-25(32)28(35)30-24(16-20-10-4-2-5-11-20)27(34)29-31-23-14-8-9-15-26(23)38-29/h2-15,22,24-25H,16-18H2,1H3,(H,30,35)/t22-,24?,25+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71624484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).