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

C37H37N3O5S — CID 59665623

IUPAC(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1CCN(Cc2ccccc2-c2ccccc2)C1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C37H37N3O5S/c1-2-31-23-37(31,36(42)39-46(43,44)33-18-11-17-32(22-33)45-26-27-12-5-3-6-13-27)38-35(41)30-20-21-40(25-30)24-29-16-9-10-19-34(29)28-14-7-4-8-15-28/h2-19,22,30-31H,1,20-21,23-26H2,(H,38,41)(H,39,42)/t30-,31+,37+/m0/s1
InChIKeyQTSJSIRXOKIERP-VJZHPIFNSA-N
MW635.79 g/mol
LogP5.32
Rot. Bonds12

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

(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 59665623) has the molecular formula C37H37N3O5S and a molecular weight of 635.79 g/mol. Its IUPAC name is (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID59665623
Molecular FormulaC37H37N3O5S
Molecular Weight635.79 g/mol
Exact Mass635.25
IUPAC Name(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1CCN(Cc2ccccc2-c2ccccc2)C1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C37H37N3O5S/c1-2-31-23-37(31,36(42)39-46(43,44)33-18-11-17-32(22-33)45-26-27-12-5-3-6-13-27)38-35(41)30-20-21-40(25-30)24-29-16-9-10-19-34(29)28-14-7-4-8-15-28/h2-19,22,30-31H,1,20-21,23-26H2,(H,38,41)(H,39,42)/t30-,31+,37+/m0/s1
InChIKeyQTSJSIRXOKIERP-VJZHPIFNSA-N
XLogP5.32
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 55.32
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 (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide (CID 59665623) is (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@H]1CCN(Cc2ccccc2-c2ccccc2)C1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is QTSJSIRXOKIERP-VJZHPIFNSA-N. The full InChI is InChI=1S/C37H37N3O5S/c1-2-31-23-37(31,36(42)39-46(43,44)33-18-11-17-32(22-33)45-26-27-12-5-3-6-13-27)38-35(41)30-20-21-40(25-30)24-29-16-9-10-19-34(29)28-14-7-4-8-15-28/h2-19,22,30-31H,1,20-21,23-26H2,(H,38,41)(H,39,42)/t30-,31+,37+/m0/s1.
What are the key properties of (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 635.79 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 59665623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).