(4S)-1-acetyl-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide

C33H34ClN3O6S — CID 59665605

IUPAC(4S)-1-acetyl-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CN(C(C)=O)C[C@H]1Cc1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C33H34ClN3O6S/c1-3-26-18-33(26,35-31(39)30-20-37(22(2)38)19-25(30)16-23-12-14-27(34)15-13-23)32(40)36-44(41,42)29-11-7-10-28(17-29)43-21-24-8-5-4-6-9-24/h3-15,17,25-26,30H,1,16,18-21H2,2H3,(H,35,39)(H,36,40)/t25-,26-,30?,33-/m1/s1
InChIKeyHHJXDHBCHVHUKF-DDMFPKQUSA-N
MW636.17 g/mol
LogP4.12
Rot. Bonds11

About (4S)-1-acetyl-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide

(4S)-1-acetyl-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide (PubChem CID 59665605) has the molecular formula C33H34ClN3O6S and a molecular weight of 636.17 g/mol. Its IUPAC name is (4S)-1-acetyl-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(4S)-1-acetyl-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide
PubChem CID59665605
Molecular FormulaC33H34ClN3O6S
Molecular Weight636.17 g/mol
Exact Mass635.19
IUPAC Name(4S)-1-acetyl-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CN(C(C)=O)C[C@H]1Cc1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C33H34ClN3O6S/c1-3-26-18-33(26,35-31(39)30-20-37(22(2)38)19-25(30)16-23-12-14-27(34)15-13-23)32(40)36-44(41,42)29-11-7-10-28(17-29)43-21-24-8-5-4-6-9-24/h3-15,17,25-26,30H,1,16,18-21H2,2H3,(H,35,39)(H,36,40)/t25-,26-,30?,33-/m1/s1
InChIKeyHHJXDHBCHVHUKF-DDMFPKQUSA-N
XLogP4.12
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.17
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-acetyl-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide?
The IUPAC name of (4S)-1-acetyl-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide (CID 59665605) is (4S)-1-acetyl-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (4S)-1-acetyl-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (4S)-1-acetyl-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)C1CN(C(C)=O)C[C@H]1Cc1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (4S)-1-acetyl-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide?
The InChIKey is HHJXDHBCHVHUKF-DDMFPKQUSA-N. The full InChI is InChI=1S/C33H34ClN3O6S/c1-3-26-18-33(26,35-31(39)30-20-37(22(2)38)19-25(30)16-23-12-14-27(34)15-13-23)32(40)36-44(41,42)29-11-7-10-28(17-29)43-21-24-8-5-4-6-9-24/h3-15,17,25-26,30H,1,16,18-21H2,2H3,(H,35,39)(H,36,40)/t25-,26-,30?,33-/m1/s1.
What are the key properties of (4S)-1-acetyl-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide?
(4S)-1-acetyl-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide has a molecular weight of 636.17 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-acetyl-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 59665605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).