N-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide

C34H36N4O3S — CID 118705843

IUPACN-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide
SMILESCc1ccc(CSC[C@@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)C(=O)NCCCN2CCCC2=O)cc1
InChIInChI=1S/C34H36N4O3S/c1-24-14-16-25(17-15-24)22-42-23-31(34(41)35-18-8-20-38-19-7-13-32(38)39)37-33(40)28-21-30(26-9-3-2-4-10-26)36-29-12-6-5-11-27(28)29/h2-6,9-12,14-17,21,31H,7-8,13,18-20,22-23H2,1H3,(H,35,41)(H,37,40)/t31-/m1/s1
InChIKeyFHUXXFWRFRLAFI-WJOKGBTCSA-N
MW580.75 g/mol
LogP5.37
Rot. Bonds12

About N-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide

N-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide (PubChem CID 118705843) has the molecular formula C34H36N4O3S and a molecular weight of 580.75 g/mol. Its IUPAC name is N-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide
PubChem CID118705843
Molecular FormulaC34H36N4O3S
Molecular Weight580.75 g/mol
Exact Mass580.25
IUPAC NameN-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide
SMILESCc1ccc(CSC[C@@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)C(=O)NCCCN2CCCC2=O)cc1
InChIInChI=1S/C34H36N4O3S/c1-24-14-16-25(17-15-24)22-42-23-31(34(41)35-18-8-20-38-19-7-13-32(38)39)37-33(40)28-21-30(26-9-3-2-4-10-26)36-29-12-6-5-11-27(28)29/h2-6,9-12,14-17,21,31H,7-8,13,18-20,22-23H2,1H3,(H,35,41)(H,37,40)/t31-/m1/s1
InChIKeyFHUXXFWRFRLAFI-WJOKGBTCSA-N
XLogP5.37
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide with MolForge

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Related Compounds

N-[(2S)-2-hydroxy-3-(2-oxopyrrolidin-1-yl)propyl]-2-phenylquinoline-4-carboxamide
CID 95787883
2,6-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]quinoline-4-carboxamide
CID 30482177
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(4-phenylphenyl)acetamide
CID 27258939
7-(difluoromethyl)-5-(4-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2169020
2-(furan-2-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]quinoline-4-carboxamide
CID 39515438
2-[3-(2-oxopyrrolidin-1-yl)propylamino]quinoline-4-carboxamide
CID 117089388
6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 71084745
N-(2-morpholin-4-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]quinoline-4-carboxamide
CID 117090394
N-[2,2-dimethyl-3-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 2334871
N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-phenylbenzamide
CID 4787941
N-[3-[(2,2-dichloroacetyl)amino]propyl]-2-phenylquinoline-4-carboxamide
CID 8991107
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146551

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide (CID 118705843) is N-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide is Cc1ccc(CSC[C@@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc23)C(=O)NCCCN2CCCC2=O)cc1.
What is the InChIKey of N-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide?
The InChIKey is FHUXXFWRFRLAFI-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H36N4O3S/c1-24-14-16-25(17-15-24)22-42-23-31(34(41)35-18-8-20-38-19-7-13-32(38)39)37-33(40)28-21-30(26-9-3-2-4-10-26)36-29-12-6-5-11-27(28)29/h2-6,9-12,14-17,21,31H,7-8,13,18-20,22-23H2,1H3,(H,35,41)(H,37,40)/t31-/m1/s1.
What are the key properties of N-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide?
N-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide has a molecular weight of 580.75 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 118705843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).