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

C35H35N3O5S — CID 59665696

IUPAC(3S)-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]1CCN(Cc2cccc3ccccc23)C1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C35H35N3O5S/c1-2-29-21-35(29,34(40)37-44(41,42)31-16-9-15-30(20-31)43-24-25-10-4-3-5-11-25)36-33(39)28-18-19-38(23-28)22-27-14-8-13-26-12-6-7-17-32(26)27/h2-17,20,28-29H,1,18-19,21-24H2,(H,36,39)(H,37,40)/t28-,29+,35+/m0/s1
InChIKeyUQGRBMRLVONMEW-JVLQLMMJSA-N
MW609.75 g/mol
LogP4.81
Rot. Bonds11

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

(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 59665696) has the molecular formula C35H35N3O5S and a molecular weight of 609.75 g/mol. Its IUPAC name is (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID59665696
Molecular FormulaC35H35N3O5S
Molecular Weight609.75 g/mol
Exact Mass609.23
IUPAC Name(3S)-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]1CCN(Cc2cccc3ccccc23)C1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C35H35N3O5S/c1-2-29-21-35(29,34(40)37-44(41,42)31-16-9-15-30(20-31)43-24-25-10-4-3-5-11-25)36-33(39)28-18-19-38(23-28)22-27-14-8-13-26-12-6-7-17-32(26)27/h2-17,20,28-29H,1,18-19,21-24H2,(H,36,39)(H,37,40)/t28-,29+,35+/m0/s1
InChIKeyUQGRBMRLVONMEW-JVLQLMMJSA-N
XLogP4.81
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.75
LogP ≤ 54.81
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-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide (CID 59665696) is (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-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]1CCN(Cc2cccc3ccccc23)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-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is UQGRBMRLVONMEW-JVLQLMMJSA-N. The full InChI is InChI=1S/C35H35N3O5S/c1-2-29-21-35(29,34(40)37-44(41,42)31-16-9-15-30(20-31)43-24-25-10-4-3-5-11-25)36-33(39)28-18-19-38(23-28)22-27-14-8-13-26-12-6-7-17-32(26)27/h2-17,20,28-29H,1,18-19,21-24H2,(H,36,39)(H,37,40)/t28-,29+,35+/m0/s1.
What are the key properties of (3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide?
(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 609.75 g/mol, XLogP of 4.81, 11 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-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 59665696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).