(2S,4R)-1-[2-[bis(2-hydroxyethyl)amino]acetyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C36H43N5O9S — CID 59907607

About (2S,4R)-1-[2-[bis(2-hydroxyethyl)amino]acetyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-[2-[bis(2-hydroxyethyl)amino]acetyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 59907607) has the molecular formula C36H43N5O9S and a molecular weight of 721.83 g/mol. Its IUPAC name is (2S,4R)-1-[2-[bis(2-hydroxyethyl)amino]acetyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[bis(2-hydroxyethyl)amino]acetyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 59907607
• Molecular Formula: C36H43N5O9S
• Molecular Weight: 721.83 g/mol
• Exact Mass: 721.28
• IUPAC Name: (2S,4R)-1-[2-[bis(2-hydroxyethyl)amino]acetyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)CN(CCO)CCO)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H43N5O9S/c1-3-24-20-36(24,35(46)39-51(47,48)27-10-11-27)38-34(45)31-18-26(21-41(31)33(44)22-40(13-15-42)14-16-43)50-32-19-29(23-7-5-4-6-8-23)37-30-17-25(49-2)9-12-28(30)32/h3-9,12,17,19,24,26-27,31,42-43H,1,10-11,13-16,18,20-22H2,2H3,(H,38,45)(H,39,46)/t24-,26-,31+,36?/m1/s1
• InChIKey: FJPSHCTZHRNROD-WILYRLNISA-N
• XLogP: 1.21
• TPSA: 187.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.83
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[bis(2-hydroxyethyl)amino]acetyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[bis(2-hydroxyethyl)amino]acetyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 59907607) is (2S,4R)-1-[2-[bis(2-hydroxyethyl)amino]acetyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[bis(2-hydroxyethyl)amino]acetyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[bis(2-hydroxyethyl)amino]acetyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)CN(CCO)CCO)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-1-[2-[bis(2-hydroxyethyl)amino]acetyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is FJPSHCTZHRNROD-WILYRLNISA-N. The full InChI is InChI=1S/C36H43N5O9S/c1-3-24-20-36(24,35(46)39-51(47,48)27-10-11-27)38-34(45)31-18-26(21-41(31)33(44)22-40(13-15-42)14-16-43)50-32-19-29(23-7-5-4-6-8-23)37-30-17-25(49-2)9-12-28(30)32/h3-9,12,17,19,24,26-27,31,42-43H,1,10-11,13-16,18,20-22H2,2H3,(H,38,45)(H,39,46)/t24-,26-,31+,36?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[bis(2-hydroxyethyl)amino]acetyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[bis(2-hydroxyethyl)amino]acetyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 721.83 g/mol, XLogP of 1.21, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[bis(2-hydroxyethyl)amino]acetyl]-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59907607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).