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

C33H50N6O5S — CID 142505570

IUPAC1-[(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
SMILESCCCCC/C=C\[C@H](C)C(NC(=O)C1CCCN1C(=O)[C@H](C)N)C(=O)NSC1(C)CC1.COc1ccc2nc(C)c(=O)[nH]c2c1
InChIInChI=1S/C23H40N4O3S.C10H10N2O2/c1-5-6-7-8-9-11-16(2)19(21(29)26-31-23(4)13-14-23)25-20(28)18-12-10-15-27(18)22(30)17(3)24;1-6-10(13)12-9-5-7(14-2)3-4-8(9)11-6/h9,11,16-19H,5-8,10,12-15,24H2,1-4H3,(H,25,28)(H,26,29);3-5H,1-2H3,(H,12,13)/b11-9-;/t16-,17-,18?,19?;/m0./s1
InChIKeyALDPQLFZJBIIOD-KZQNBLPDSA-N
MW642.87 g/mol
LogP4.14
Rot. Bonds13

About 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

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 (PubChem CID 142505570) has the molecular formula C33H50N6O5S and a molecular weight of 642.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID142505570
Molecular FormulaC33H50N6O5S
Molecular Weight642.87 g/mol
Exact Mass642.36
IUPAC Name1-[(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
SMILESCCCCC/C=C\[C@H](C)C(NC(=O)C1CCCN1C(=O)[C@H](C)N)C(=O)NSC1(C)CC1.COc1ccc2nc(C)c(=O)[nH]c2c1
InChIInChI=1S/C23H40N4O3S.C10H10N2O2/c1-5-6-7-8-9-11-16(2)19(21(29)26-31-23(4)13-14-23)25-20(28)18-12-10-15-27(18)22(30)17(3)24;1-6-10(13)12-9-5-7(14-2)3-4-8(9)11-6/h9,11,16-19H,5-8,10,12-15,24H2,1-4H3,(H,25,28)(H,26,29);3-5H,1-2H3,(H,12,13)/b11-9-;/t16-,17-,18?,19?;/m0./s1
InChIKeyALDPQLFZJBIIOD-KZQNBLPDSA-N
XLogP4.14
TPSA159.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.87
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

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
cyclopentyl N-[2-[(3R)-5-ethyl-9-methoxy-2'-[[(Z)-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]carbamate;methanol
CID 144570677
1-[2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;3-(5-cyclopropylpentyl)-7-methoxy-1H-quinoxalin-2-one;ethane
CID 144537814
methyl (2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-[[(2R)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 11039686
(2,2-dimethylcyclopentyl) N-[(3R)-5-cyclopropyl-7-fluoro-2'-[[(Z,3S)-3-methyl-1-[(1-methylcyclopropyl)sulfanylamino]-1-oxodec-4-en-2-yl]carbamoyl]spiro[1,2-dihydropyrano[2,3-c]quinoline-3,4'-pyrrolidine]-1'-carbonyl]carbamate
CID 144570608
(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
7-methoxy-2-phenyl-1H-quinolin-4-one;methyl 2-[(Z,8S)-8-amino-9-(2-carbamoylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 143897617
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
7-methoxy-2-phenyl-1H-quinolin-4-one;(2S)-1-[(Z,2S)-9-[2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-[3-(trifluoromethyl)anilino]non-8-enoyl]pyrrolidine-2-carboxamide
CID 143897778
methyl (2S)-2-[[(2S)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 42320951
(4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 88754443
1-acetyl-N-[1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]pyrrolidine-2-carboxamide;7-methoxy-2-phenyl-1H-quinolin-4-one
CID 143643457

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC/C=C\[C@H](C)C(NC(=O)C1CCCN1C(=O)[C@H](C)N)C(=O)NSC1(C)CC1.COc1ccc2nc(C)c(=O)[nH]c2c1.
What is the InChIKey of 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?
The InChIKey is ALDPQLFZJBIIOD-KZQNBLPDSA-N. The full InChI is InChI=1S/C23H40N4O3S.C10H10N2O2/c1-5-6-7-8-9-11-16(2)19(21(29)26-31-23(4)13-14-23)25-20(28)18-12-10-15-27(18)22(30)17(3)24;1-6-10(13)12-9-5-7(14-2)3-4-8(9)11-6/h9,11,16-19H,5-8,10,12-15,24H2,1-4H3,(H,25,28)(H,26,29);3-5H,1-2H3,(H,12,13)/b11-9-;/t16-,17-,18?,19?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 642.87 g/mol, XLogP of 4.14, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142505570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).