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

C38H39N3O5S — CID 59665699

IUPAC(4S)-1,4-dibenzyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CN(Cc2ccccc2)C[C@H]1Cc1ccccc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C38H39N3O5S/c1-2-32-23-38(32,37(43)40-47(44,45)34-20-12-19-33(22-34)46-27-30-17-10-5-11-18-30)39-36(42)35-26-41(24-29-15-8-4-9-16-29)25-31(35)21-28-13-6-3-7-14-28/h2-20,22,31-32,35H,1,21,23-27H2,(H,39,42)(H,40,43)/t31-,32-,35?,38-/m1/s1
InChIKeyPOOAGZBGDPWVAQ-LTWKOVNKSA-N
MW649.81 g/mol
LogP5.12
Rot. Bonds13

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

(4S)-1,4-dibenzyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide (PubChem CID 59665699) has the molecular formula C38H39N3O5S and a molecular weight of 649.81 g/mol. Its IUPAC name is (4S)-1,4-dibenzyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(4S)-1,4-dibenzyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide
PubChem CID59665699
Molecular FormulaC38H39N3O5S
Molecular Weight649.81 g/mol
Exact Mass649.26
IUPAC Name(4S)-1,4-dibenzyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)C1CN(Cc2ccccc2)C[C@H]1Cc1ccccc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C38H39N3O5S/c1-2-32-23-38(32,37(43)40-47(44,45)34-20-12-19-33(22-34)46-27-30-17-10-5-11-18-30)39-36(42)35-26-41(24-29-15-8-4-9-16-29)25-31(35)21-28-13-6-3-7-14-28/h2-20,22,31-32,35H,1,21,23-27H2,(H,39,42)(H,40,43)/t31-,32-,35?,38-/m1/s1
InChIKeyPOOAGZBGDPWVAQ-LTWKOVNKSA-N
XLogP5.12
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.81
LogP ≤ 55.12
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 (4S)-1,4-dibenzyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide?
The IUPAC name of (4S)-1,4-dibenzyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide (CID 59665699) is (4S)-1,4-dibenzyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (4S)-1,4-dibenzyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (4S)-1,4-dibenzyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)C1CN(Cc2ccccc2)C[C@H]1Cc1ccccc1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (4S)-1,4-dibenzyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide?
The InChIKey is POOAGZBGDPWVAQ-LTWKOVNKSA-N. The full InChI is InChI=1S/C38H39N3O5S/c1-2-32-23-38(32,37(43)40-47(44,45)34-20-12-19-33(22-34)46-27-30-17-10-5-11-18-30)39-36(42)35-26-41(24-29-15-8-4-9-16-29)25-31(35)21-28-13-6-3-7-14-28/h2-20,22,31-32,35H,1,21,23-27H2,(H,39,42)(H,40,43)/t31-,32-,35?,38-/m1/s1.
What are the key properties of (4S)-1,4-dibenzyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide?
(4S)-1,4-dibenzyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide has a molecular weight of 649.81 g/mol, XLogP of 5.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,4-dibenzyl-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 59665699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).