[(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C44H57N5O9S — CID 143323777

About [(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 143323777) has the molecular formula C44H57N5O9S and a molecular weight of 832.03 g/mol. Its IUPAC name is [(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 143323777
• Molecular Formula: C44H57N5O9S
• Molecular Weight: 832.03 g/mol
• Exact Mass: 831.39
• IUPAC Name: [(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCC(C)(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)(C)C/C=C/c1cc2c(=O)cc(-c3ccccc3)[nH]c2cc1OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H57N5O9S/c1-9-21-44(7,40(53)48-59(55,56)30-19-20-30)47-38(51)34-18-14-23-49(34)39(52)37(42(2,3)4)46-41(54)58-27-43(5,6)22-13-17-29-24-31-33(26-36(29)57-8)45-32(25-35(31)50)28-15-11-10-12-16-28/h9-13,15-17,24-26,30,34,37H,1,14,18-23,27H2,2-8H3,(H,45,50)(H,46,54)(H,47,51)(H,48,53)/b17-13+/t34-,37+,44?/m0/s1
• InChIKey: VCQDXSWNAKOUMS-KIEZAUGXSA-N
• XLogP: 5.82
• TPSA: 193.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.03
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
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 [(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 143323777) is [(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCC(C)(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)(C)C/C=C/c1cc2c(=O)cc(-c3ccccc3)[nH]c2cc1OC)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VCQDXSWNAKOUMS-KIEZAUGXSA-N. The full InChI is InChI=1S/C44H57N5O9S/c1-9-21-44(7,40(53)48-59(55,56)30-19-20-30)47-38(51)34-18-14-23-49(34)39(52)37(42(2,3)4)46-41(54)58-27-43(5,6)22-13-17-29-24-31-33(26-36(29)57-8)45-32(25-35(31)50)28-15-11-10-12-16-28/h9-13,15-17,24-26,30,34,37H,1,14,18-23,27H2,2-8H3,(H,45,50)(H,46,54)(H,47,51)(H,48,53)/b17-13+/t34-,37+,44?/m0/s1.

What are the key properties of [(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 832.03 g/mol, XLogP of 5.82, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-(7-methoxy-4-oxo-2-phenyl-1H-quinolin-6-yl)-2,2-dimethylpent-4-enyl] N-[(2S)-1-[(2S)-2-[[1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143323777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).