[(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

C38H53N5O10S — CID 143826467

IUPAC[(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
SMILESC/C=C/C(=O)OC(CC)CC/C=C\C(NC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)NS(=O)C1CC1.COc1ccc2c(=O)[nH]ccc2c1
InChIInChI=1S/C28H44N4O8S.C10H9NO2/c1-6-11-24(34)39-19(7-2)12-8-9-13-21(25(35)31-41(38)20-15-16-20)30-26(36)22-14-10-17-32(22)23(33)18-29-27(37)40-28(3,4)5;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12/h6,9,11,13,19-22H,7-8,10,12,14-18H2,1-5H3,(H,29,37)(H,30,36)(H,31,35);2-6H,1H3,(H,11,12)/b11-6+,13-9-;
InChIKeyPEXNZNKUXRVCOC-YTZUEHTASA-N
MW771.93 g/mol
LogP3.70
Rot. Bonds15

About [(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

[(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 (PubChem CID 143826467) has the molecular formula C38H53N5O10S and a molecular weight of 771.93 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID143826467
Molecular FormulaC38H53N5O10S
Molecular Weight771.93 g/mol
Exact Mass771.35
IUPAC Name[(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
SMILESC/C=C/C(=O)OC(CC)CC/C=C\C(NC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)NS(=O)C1CC1.COc1ccc2c(=O)[nH]ccc2c1
InChIInChI=1S/C28H44N4O8S.C10H9NO2/c1-6-11-24(34)39-19(7-2)12-8-9-13-21(25(35)31-41(38)20-15-16-20)30-26(36)22-14-10-17-32(22)23(33)18-29-27(37)40-28(3,4)5;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12/h6,9,11,13,19-22H,7-8,10,12,14-18H2,1-5H3,(H,29,37)(H,30,36)(H,31,35);2-6H,1H3,(H,11,12)/b11-6+,13-9-;
InChIKeyPEXNZNKUXRVCOC-YTZUEHTASA-N
XLogP3.70
TPSA202.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.93
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

acetylene;N-cyclopropylsulfinylformamide;ethane;ethene;6-methoxy-2H-isoquinolin-1-one;2-methylbutan-2-yl N-[2-[[(4S)-4-(cyclopropylcarbamoyl)hexyl]amino]-2-oxoethyl]carbamate;2-methylpropane
CID 142833698
tert-butyl N-[4-[2-[(4-methoxyphenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]carbamate
CID 55966992
tert-butyl N-[2-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 71407704
tert-butyl N-[2-[(2S)-2-[[(2S)-1-(2-methylhydrazinyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 11810805
methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoate
CID 22214008
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389
benzyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 54077162
tert-butyl N-[2-[(2S)-2-[[(2R)-1-(cyclopropylsulfonylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143680739
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
1-hexanoyl-N-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]-1-[[2-[(2-methyl-1-oxopropan-2-yl)-propan-2-ylamino]-2-oxoethyl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
CID 135214622
tert-butyl N-[(2S)-1-[(2S)-2-[1-bis(4-methoxyphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 121266477

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C/C(=O)OC(CC)CC/C=C\C(NC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)NS(=O)C1CC1.COc1ccc2c(=O)[nH]ccc2c1.
What is the InChIKey of [(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?
The InChIKey is PEXNZNKUXRVCOC-YTZUEHTASA-N. The full InChI is InChI=1S/C28H44N4O8S.C10H9NO2/c1-6-11-24(34)39-19(7-2)12-8-9-13-21(25(35)31-41(38)20-15-16-20)30-26(36)22-14-10-17-32(22)23(33)18-29-27(37)40-28(3,4)5;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12/h6,9,11,13,19-22H,7-8,10,12,14-18H2,1-5H3,(H,29,37)(H,30,36)(H,31,35);2-6H,1H3,(H,11,12)/b11-6+,13-9-;.
What are the key properties of [(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?
[(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 has a molecular weight of 771.93 g/mol, XLogP of 3.70, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 143826467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).