(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[2-(3-tricyclo[2.1.0.01,3]pentanyl)acetyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C43H49N5O8S — CID 21158185

About (2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[2-(3-tricyclo[2.1.0.01,3]pentanyl)acetyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[2-(3-tricyclo[2.1.0.01,3]pentanyl)acetyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 21158185) has the molecular formula C43H49N5O8S and a molecular weight of 795.96 g/mol. Its IUPAC name is (2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[2-(3-tricyclo[2.1.0.01,3]pentanyl)acetyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[2-(3-tricyclo[2.1.0.01,3]pentanyl)acetyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 21158185
• Molecular Formula: C43H49N5O8S
• Molecular Weight: 795.96 g/mol
• Exact Mass: 795.33
• IUPAC Name: (2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[2-(3-tricyclo[2.1.0.01,3]pentanyl)acetyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)CC12CC13CC23)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H49N5O8S/c1-6-25-19-43(25,39(52)47-57(53,54)28-13-14-28)46-37(50)32-17-27(22-48(32)38(51)36(40(2,3)4)45-35(49)21-42-23-41(42)20-34(41)42)56-33-18-30(24-10-8-7-9-11-24)44-31-16-26(55-5)12-15-29(31)33/h6-12,15-16,18,25,27-28,32,34,36H,1,13-14,17,19-23H2,2-5H3,(H,45,49)(H,46,50)(H,47,52)/t25?,27-,32+,34?,36-,41?,42?,43?/m1/s1
• InChIKey: NOVFRNMYILBEMQ-KEYNYPMQSA-N
• XLogP: 4.26
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	795.96
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[2-(3-tricyclo[2.1.0.01,3]pentanyl)acetyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[2-(3-tricyclo[2.1.0.01,3]pentanyl)acetyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 21158185) is (2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[2-(3-tricyclo[2.1.0.01,3]pentanyl)acetyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[2-(3-tricyclo[2.1.0.01,3]pentanyl)acetyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[2-(3-tricyclo[2.1.0.01,3]pentanyl)acetyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)CC12CC13CC23)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[2-(3-tricyclo[2.1.0.01,3]pentanyl)acetyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is NOVFRNMYILBEMQ-KEYNYPMQSA-N. The full InChI is InChI=1S/C43H49N5O8S/c1-6-25-19-43(25,39(52)47-57(53,54)28-13-14-28)46-37(50)32-17-27(22-48(32)38(51)36(40(2,3)4)45-35(49)21-42-23-41(42)20-34(41)42)56-33-18-30(24-10-8-7-9-11-24)44-31-16-26(55-5)12-15-29(31)33/h6-12,15-16,18,25,27-28,32,34,36H,1,13-14,17,19-23H2,2-5H3,(H,45,49)(H,46,50)(H,47,52)/t25?,27-,32+,34?,36-,41?,42?,43?/m1/s1.

What are the key properties of (2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[2-(3-tricyclo[2.1.0.01,3]pentanyl)acetyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[2-(3-tricyclo[2.1.0.01,3]pentanyl)acetyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 795.96 g/mol, XLogP of 4.26, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[[2-(3-tricyclo[2.1.0.01,3]pentanyl)acetyl]amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 21158185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).