(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(6-methoxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxamide

C36H37N3O6S — CID 59665598

IUPAC(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(6-methoxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1CCN(Cc2cccc3cc(OC)ccc23)C1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C36H37N3O6S/c1-3-29-21-36(29,35(41)38-46(42,43)32-14-8-13-31(20-32)45-24-25-9-5-4-6-10-25)37-34(40)28-17-18-39(23-28)22-27-12-7-11-26-19-30(44-2)15-16-33(26)27/h3-16,19-20,28-29H,1,17-18,21-24H2,2H3,(H,37,40)(H,38,41)/t28-,29+,36+/m0/s1
InChIKeyKHCMZYVZHLQJTC-CMUUVTEDSA-N
MW639.77 g/mol
LogP4.82
Rot. Bonds12

About (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(6-methoxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxamide

(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(6-methoxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 59665598) has the molecular formula C36H37N3O6S and a molecular weight of 639.77 g/mol. Its IUPAC name is (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(6-methoxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(6-methoxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID59665598
Molecular FormulaC36H37N3O6S
Molecular Weight639.77 g/mol
Exact Mass639.24
IUPAC Name(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(6-methoxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1CCN(Cc2cccc3cc(OC)ccc23)C1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C36H37N3O6S/c1-3-29-21-36(29,35(41)38-46(42,43)32-14-8-13-31(20-32)45-24-25-9-5-4-6-10-25)37-34(40)28-17-18-39(23-28)22-27-12-7-11-26-19-30(44-2)15-16-33(26)27/h3-16,19-20,28-29H,1,17-18,21-24H2,2H3,(H,37,40)(H,38,41)/t28-,29+,36+/m0/s1
InChIKeyKHCMZYVZHLQJTC-CMUUVTEDSA-N
XLogP4.82
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.77
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(6-methoxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(6-methoxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxamide (CID 59665598) is (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(6-methoxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(6-methoxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(6-methoxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@H]1CCN(Cc2cccc3cc(OC)ccc23)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-[(6-methoxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is KHCMZYVZHLQJTC-CMUUVTEDSA-N. The full InChI is InChI=1S/C36H37N3O6S/c1-3-29-21-36(29,35(41)38-46(42,43)32-14-8-13-31(20-32)45-24-25-9-5-4-6-10-25)37-34(40)28-17-18-39(23-28)22-27-12-7-11-26-19-30(44-2)15-16-33(26)27/h3-16,19-20,28-29H,1,17-18,21-24H2,2H3,(H,37,40)(H,38,41)/t28-,29+,36+/m0/s1.
What are the key properties of (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(6-methoxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxamide?
(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(6-methoxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 639.77 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(6-methoxynaphthalen-1-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 59665598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).