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

C42H40ClN3O5S — CID 59665653

IUPAC(3R,4R)-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1CN(Cc2cccc3ccccc23)C[C@@H]1Cc1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C42H40ClN3O5S/c1-2-34-24-42(34,41(48)45-52(49,50)37-16-9-15-36(23-37)51-28-30-10-4-3-5-11-30)44-40(47)39-27-46(26-33(39)22-29-18-20-35(43)21-19-29)25-32-14-8-13-31-12-6-7-17-38(31)32/h2-21,23,33-34,39H,1,22,24-28H2,(H,44,47)(H,45,48)/t33-,34+,39-,42+/m0/s1
InChIKeyAHKVKCNSSGHLGO-WGFSZNSUSA-N
MW734.32 g/mol
LogP6.93
Rot. Bonds13

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

(3R,4R)-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 59665653) has the molecular formula C42H40ClN3O5S and a molecular weight of 734.32 g/mol. Its IUPAC name is (3R,4R)-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID59665653
Molecular FormulaC42H40ClN3O5S
Molecular Weight734.32 g/mol
Exact Mass733.24
IUPAC Name(3R,4R)-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@H]1CN(Cc2cccc3ccccc23)C[C@@H]1Cc1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C42H40ClN3O5S/c1-2-34-24-42(34,41(48)45-52(49,50)37-16-9-15-36(23-37)51-28-30-10-4-3-5-11-30)44-40(47)39-27-46(26-33(39)22-29-18-20-35(43)21-19-29)25-32-14-8-13-31-12-6-7-17-38(31)32/h2-21,23,33-34,39H,1,22,24-28H2,(H,44,47)(H,45,48)/t33-,34+,39-,42+/m0/s1
InChIKeyAHKVKCNSSGHLGO-WGFSZNSUSA-N
XLogP6.93
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.32
LogP ≤ 56.93
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 (3R,4R)-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide (CID 59665653) is (3R,4R)-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@H]1CN(Cc2cccc3ccccc23)C[C@@H]1Cc1ccc(Cl)cc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (3R,4R)-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is AHKVKCNSSGHLGO-WGFSZNSUSA-N. The full InChI is InChI=1S/C42H40ClN3O5S/c1-2-34-24-42(34,41(48)45-52(49,50)37-16-9-15-36(23-37)51-28-30-10-4-3-5-11-30)44-40(47)39-27-46(26-33(39)22-29-18-20-35(43)21-19-29)25-32-14-8-13-31-12-6-7-17-38(31)32/h2-21,23,33-34,39H,1,22,24-28H2,(H,44,47)(H,45,48)/t33-,34+,39-,42+/m0/s1.
What are the key properties of (3R,4R)-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide?
(3R,4R)-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 734.32 g/mol, XLogP of 6.93, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(4-chlorophenyl)methyl]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 59665653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).