(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide

C32H29Cl2N3O6S — CID 71577739

IUPAC(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C32H29Cl2N3O6S/c1-2-23(28(38)30-36-24-8-4-5-9-26(24)43-30)35-29(39)25-17-21(44(41,42)27-10-6-3-7-22(27)34)18-37(25)31(40)32(15-16-32)19-11-13-20(33)14-12-19/h3-14,21,23,25H,2,15-18H2,1H3,(H,35,39)/t21-,23+,25+/m1/s1
InChIKeyPUMWIMQYYHNBAM-VTZPFEBOSA-N
MW654.57 g/mol
LogP5.39
Rot. Bonds9

About (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 71577739) has the molecular formula C32H29Cl2N3O6S and a molecular weight of 654.57 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID71577739
Molecular FormulaC32H29Cl2N3O6S
Molecular Weight654.57 g/mol
Exact Mass653.12
IUPAC Name(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C32H29Cl2N3O6S/c1-2-23(28(38)30-36-24-8-4-5-9-26(24)43-30)35-29(39)25-17-21(44(41,42)27-10-6-3-7-22(27)34)18-37(25)31(40)32(15-16-32)19-11-13-20(33)14-12-19/h3-14,21,23,25H,2,15-18H2,1H3,(H,35,39)/t21-,23+,25+/m1/s1
InChIKeyPUMWIMQYYHNBAM-VTZPFEBOSA-N
XLogP5.39
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 71577739) is (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is CC[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is PUMWIMQYYHNBAM-VTZPFEBOSA-N. The full InChI is InChI=1S/C32H29Cl2N3O6S/c1-2-23(28(38)30-36-24-8-4-5-9-26(24)43-30)35-29(39)25-17-21(44(41,42)27-10-6-3-7-22(27)34)18-37(25)31(40)32(15-16-32)19-11-13-20(33)14-12-19/h3-14,21,23,25H,2,15-18H2,1H3,(H,35,39)/t21-,23+,25+/m1/s1.
What are the key properties of (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 654.57 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71577739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).