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

C39H59N5O6S — CID 143403873

IUPACcyclohexane;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
SMILESC1CCCCC1.C=C[C@H](C)C(NC(=O)C1CCCN1C(=O)CNC=O)C(=O)NSC1CC1.COC(C)CCCCc1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C17H26N4O4S.C16H21NO2.C6H12/c1-3-11(2)15(17(25)20-26-12-6-7-12)19-16(24)13-5-4-8-21(13)14(23)9-18-10-22;1-12(19-2)5-3-4-6-13-7-8-14-9-10-17-16(18)15(14)11-13;1-2-4-6-5-3-1/h3,10-13,15H,1,4-9H2,2H3,(H,18,22)(H,19,24)(H,20,25);7-12H,3-6H2,1-2H3,(H,17,18);1-6H2/t11-,13?,15?;;/m0../s1
InChIKeyCVOKWNVEKWQFQY-RYTFJZQYSA-N
MW726.00 g/mol
LogP5.57
Rot. Bonds16

About 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

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 (PubChem CID 143403873) has the molecular formula C39H59N5O6S and a molecular weight of 726.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclohexane;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
PubChem CID143403873
Molecular FormulaC39H59N5O6S
Molecular Weight726.00 g/mol
Exact Mass725.42
IUPAC Namecyclohexane;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
SMILESC1CCCCC1.C=C[C@H](C)C(NC(=O)C1CCCN1C(=O)CNC=O)C(=O)NSC1CC1.COC(C)CCCCc1ccc2cc[nH]c(=O)c2c1
InChIInChI=1S/C17H26N4O4S.C16H21NO2.C6H12/c1-3-11(2)15(17(25)20-26-12-6-7-12)19-16(24)13-5-4-8-21(13)14(23)9-18-10-22;1-12(19-2)5-3-4-6-13-7-8-14-9-10-17-16(18)15(14)11-13;1-2-4-6-5-3-1/h3,10-13,15H,1,4-9H2,2H3,(H,18,22)(H,19,24)(H,20,25);7-12H,3-6H2,1-2H3,(H,17,18);1-6H2/t11-,13?,15?;;/m0../s1
InChIKeyCVOKWNVEKWQFQY-RYTFJZQYSA-N
XLogP5.57
TPSA149.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.00
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 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 with MolForge

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Related Compounds

N-[1-(cyclopropylsulfanylamino)-1-oxopent-4-en-2-yl]-1-(2-formamidoacetyl)pyrrolidine-2-carboxamide
CID 143403801
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
7-[8-[[2-[2-[(4S)-2-(cyclopropylsulfanylamino)-4-methylundec-1-en-3-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]non-8-enyl]-6-ethyl-2H-isoquinolin-1-one
CID 143668524
(2R)-1-butanoyl-N-[(2S)-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 94033051
3-[[(2S)-1-(2-formamidoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylundecanoic acid
CID 143356443
5-(5-bromo-1-oxo-2H-isoquinolin-7-yl)pentyl N-[3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 143403883
cyclopropyl-[[(3S)-2-[[1-[2-[[(1R)-2-[5-(3-hydroxy-6-methoxyquinolin-2-yl)pentyl]cyclopentyl]oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoyl]amino]-oxidosulfanium
CID 174025008
4-[6-[[2-[2-[[1-(cyclopropylsulfanylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid;ethane
CID 143668642
(2S)-N-cyclohexyl-1-[5-(4-methoxyphenyl)pentanoyl]pyrrolidine-2-carboxamide
CID 110305780
(2S)-1-[(2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl]-N-[(2S)-1-[2-(1H-indol-6-yl)ethylamino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 171509796
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
[(Z)-9-(cyclopropylsulfinylamino)-8-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-9-oxonon-6-en-3-yl] (E)-but-2-enoate;6-methoxy-2H-isoquinolin-1-one
CID 143826467

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCCCC1.C=C[C@H](C)C(NC(=O)C1CCCN1C(=O)CNC=O)C(=O)NSC1CC1.COC(C)CCCCc1ccc2cc[nH]c(=O)c2c1.
What is the InChIKey of 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?
The InChIKey is CVOKWNVEKWQFQY-RYTFJZQYSA-N. The full InChI is InChI=1S/C17H26N4O4S.C16H21NO2.C6H12/c1-3-11(2)15(17(25)20-26-12-6-7-12)19-16(24)13-5-4-8-21(13)14(23)9-18-10-22;1-12(19-2)5-3-4-6-13-7-8-14-9-10-17-16(18)15(14)11-13;1-2-4-6-5-3-1/h3,10-13,15H,1,4-9H2,2H3,(H,18,22)(H,19,24)(H,20,25);7-12H,3-6H2,1-2H3,(H,17,18);1-6H2/t11-,13?,15?;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 726.00 g/mol, XLogP of 5.57, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143403873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).