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

C32H33N3O6S — CID 24880737

IUPAC(3S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(C(C)=O)C[C@H]1c1ccccc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C32H33N3O6S/c1-3-25-18-32(25,33-30(37)29-20-35(22(2)36)19-28(29)24-13-8-5-9-14-24)31(38)34-42(39,40)27-16-10-15-26(17-27)41-21-23-11-6-4-7-12-23/h3-17,25,28-29H,1,18-21H2,2H3,(H,33,37)(H,34,38)/t25-,28+,29-,32-/m1/s1
InChIKeyQKQKHKVDMQORQN-QBALLOPLSA-N
MW587.70 g/mol
LogP3.39
Rot. Bonds10

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

(3S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide (PubChem CID 24880737) has the molecular formula C32H33N3O6S and a molecular weight of 587.70 g/mol. Its IUPAC name is (3S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide
PubChem CID24880737
Molecular FormulaC32H33N3O6S
Molecular Weight587.70 g/mol
Exact Mass587.21
IUPAC Name(3S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(C(C)=O)C[C@H]1c1ccccc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C32H33N3O6S/c1-3-25-18-32(25,33-30(37)29-20-35(22(2)36)19-28(29)24-13-8-5-9-14-24)31(38)34-42(39,40)27-16-10-15-26(17-27)41-21-23-11-6-4-7-12-23/h3-17,25,28-29H,1,18-21H2,2H3,(H,33,37)(H,34,38)/t25-,28+,29-,32-/m1/s1
InChIKeyQKQKHKVDMQORQN-QBALLOPLSA-N
XLogP3.39
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 53.39
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,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide (CID 24880737) is (3S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CN(C(C)=O)C[C@H]1c1ccccc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (3S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is QKQKHKVDMQORQN-QBALLOPLSA-N. The full InChI is InChI=1S/C32H33N3O6S/c1-3-25-18-32(25,33-30(37)29-20-35(22(2)36)19-28(29)24-13-8-5-9-14-24)31(38)34-42(39,40)27-16-10-15-26(17-27)41-21-23-11-6-4-7-12-23/h3-17,25,28-29H,1,18-21H2,2H3,(H,33,37)(H,34,38)/t25-,28+,29-,32-/m1/s1.
What are the key properties of (3S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide?
(3S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 587.70 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 24880737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).