N-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide

C39H56N4O7S — CID 143668435

IUPACN-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide
SMILESCCCCC/C=C\[C@H](C)C(NC(=O)C1CCCN1C(=O)COCC(C)(C)C/C=C/c1cc2c(OC)cc(OC)nc2cc1O)C(=O)NSC1CC1
InChIInChI=1S/C39H56N4O7S/c1-7-8-9-10-11-14-26(2)36(38(47)42-51-28-17-18-28)41-37(46)31-16-13-20-43(31)35(45)24-50-25-39(3,4)19-12-15-27-21-29-30(22-32(27)44)40-34(49-6)23-33(29)48-5/h11-12,14-15,21-23,26,28,31,36,44H,7-10,13,16-20,24-25H2,1-6H3,(H,41,46)(H,42,47)/b14-11-,15-12+/t26-,31?,36?/m0/s1
InChIKeyRTSDAMXAHKVTNC-XTQMVTHGSA-N
MW724.97 g/mol
LogP6.58
Rot. Bonds20

About N-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide

N-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide (PubChem CID 143668435) has the molecular formula C39H56N4O7S and a molecular weight of 724.97 g/mol. Its IUPAC name is N-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide
PubChem CID143668435
Molecular FormulaC39H56N4O7S
Molecular Weight724.97 g/mol
Exact Mass724.39
IUPAC NameN-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide
SMILESCCCCC/C=C\[C@H](C)C(NC(=O)C1CCCN1C(=O)COCC(C)(C)C/C=C/c1cc2c(OC)cc(OC)nc2cc1O)C(=O)NSC1CC1
InChIInChI=1S/C39H56N4O7S/c1-7-8-9-10-11-14-26(2)36(38(47)42-51-28-17-18-28)41-37(46)31-16-13-20-43(31)35(45)24-50-25-39(3,4)19-12-15-27-21-29-30(22-32(27)44)40-34(49-6)23-33(29)48-5/h11-12,14-15,21-23,26,28,31,36,44H,7-10,13,16-20,24-25H2,1-6H3,(H,41,46)(H,42,47)/b14-11-,15-12+/t26-,31?,36?/m0/s1
InChIKeyRTSDAMXAHKVTNC-XTQMVTHGSA-N
XLogP6.58
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.97
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[(2S)-2-aminopropanoyl]-N-[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]pyrrolidine-2-carboxamide;7-methoxy-3-methyl-1H-quinoxalin-2-one
CID 142505570
(Z)-2-[[(2S)-1-[2-[[1-(4-fluorophenyl)-4-methyl-2-oxopentan-3-yl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methyldec-4-enoic acid
CID 143056157
cyclohexane;N-[(3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide;7-(5-methoxyhexyl)-2H-isoquinolin-1-one
CID 143403873
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
CID 154068139
(2R)-1-butanoyl-N-[(2S)-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 94033051
1-[4-(tert-butylamino)-4-oxobutanoyl]-N-[1-(cyclopropylsulfanylamino)-3-methyl-1-oxopent-4-en-2-yl]pyrrolidine-2-carboxamide;cyclohexane;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
CID 143688992
tert-butyl (2R)-2-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 7154718
tert-butyl (2S)-2-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 7154716
tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 171621361
(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 68599118
tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde
CID 143680726

Frequently Asked Questions

What is the IUPAC name of N-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide (CID 143668435) is N-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide is CCCCC/C=C\[C@H](C)C(NC(=O)C1CCCN1C(=O)COCC(C)(C)C/C=C/c1cc2c(OC)cc(OC)nc2cc1O)C(=O)NSC1CC1.
What is the InChIKey of N-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is RTSDAMXAHKVTNC-XTQMVTHGSA-N. The full InChI is InChI=1S/C39H56N4O7S/c1-7-8-9-10-11-14-26(2)36(38(47)42-51-28-17-18-28)41-37(46)31-16-13-20-43(31)35(45)24-50-25-39(3,4)19-12-15-27-21-29-30(22-32(27)44)40-34(49-6)23-33(29)48-5/h11-12,14-15,21-23,26,28,31,36,44H,7-10,13,16-20,24-25H2,1-6H3,(H,41,46)(H,42,47)/b14-11-,15-12+/t26-,31?,36?/m0/s1.
What are the key properties of N-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide?
N-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 724.97 g/mol, XLogP of 6.58, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,3S)-1-(cyclopropylsulfanylamino)-3-methyl-1-oxodec-4-en-2-yl]-1-[2-[(E)-5-(7-hydroxy-2,4-dimethoxyquinolin-6-yl)-2,2-dimethylpent-4-enoxy]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143668435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).