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

C42H71N5O8S — CID 142833698

IUPACacetylene;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
SMILESC#C.C=C.CC.CC(C)C.CC[C@@H](CCCNC(=O)CNC(=O)OC(C)(C)CC)C(=O)NC1CC1.COc1ccc2c(=O)[nH]ccc2c1.O=CNS(=O)C1CC1
InChIInChI=1S/C18H33N3O4.C10H9NO2.C4H7NO2S.C4H10.C2H6.C2H4.C2H2/c1-5-13(16(23)21-14-9-10-14)8-7-11-19-15(22)12-20-17(24)25-18(3,4)6-2;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12;6-3-5-8(7)4-1-2-4;1-4(2)3;3*1-2/h13-14H,5-12H2,1-4H3,(H,19,22)(H,20,24)(H,21,23);2-6H,1H3,(H,11,12);3-4H,1-2H2,(H,5,6);4H,1-3H3;1-2H3;1-2H2;1-2H/t13-;;;;;;/m0....../s1
InChIKeySTTZDMICPFWTRH-DTSSWESASA-N
MW806.12 g/mol
LogP6.94
Rot. Bonds15

About 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

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 (PubChem CID 142833698) has the molecular formula C42H71N5O8S and a molecular weight of 806.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetylene;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
PubChem CID142833698
Molecular FormulaC42H71N5O8S
Molecular Weight806.12 g/mol
Exact Mass805.50
IUPAC Nameacetylene;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
SMILESC#C.C=C.CC.CC(C)C.CC[C@@H](CCCNC(=O)CNC(=O)OC(C)(C)CC)C(=O)NC1CC1.COc1ccc2c(=O)[nH]ccc2c1.O=CNS(=O)C1CC1
InChIInChI=1S/C18H33N3O4.C10H9NO2.C4H7NO2S.C4H10.C2H6.C2H4.C2H2/c1-5-13(16(23)21-14-9-10-14)8-7-11-19-15(22)12-20-17(24)25-18(3,4)6-2;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12;6-3-5-8(7)4-1-2-4;1-4(2)3;3*1-2/h13-14H,5-12H2,1-4H3,(H,19,22)(H,20,24)(H,21,23);2-6H,1H3,(H,11,12);3-4H,1-2H2,(H,5,6);4H,1-3H3;1-2H3;1-2H2;1-2H/t13-;;;;;;/m0....../s1
InChIKeySTTZDMICPFWTRH-DTSSWESASA-N
XLogP6.94
TPSA184.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.12
LogP ≤ 56.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[(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
tert-butyl N-[2-[(2S,4R)-2-(cyclopropylcarbamoyl)-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate;N-cyclopropylsulfonylformamide;ethene;2-methylpropane
CID 143680828
2-[(6-methoxyisoquinolin-1-yl)amino]-N-propylacetamide
CID 106537629
tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108916837
tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one
CID 162245361
N-cyclopropyl-6-methoxy-1-oxoisochromene-3-carboxamide
CID 172882109
4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]benzamide
CID 33295122
tert-butyl N-[2-[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918842
tert-butyl N-[2-[3-[(3,5-dimethoxybenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918698
tert-butyl N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]carbamate
CID 75526718
N-(1-oxo-2H-isoquinolin-6-yl)-2-(5-oxopyrrolidin-2-yl)acetamide
CID 155952939
tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate
CID 118612061

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C.C=C.CC.CC(C)C.CC[C@@H](CCCNC(=O)CNC(=O)OC(C)(C)CC)C(=O)NC1CC1.COc1ccc2c(=O)[nH]ccc2c1.O=CNS(=O)C1CC1.
What is the InChIKey of 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?
The InChIKey is STTZDMICPFWTRH-DTSSWESASA-N. The full InChI is InChI=1S/C18H33N3O4.C10H9NO2.C4H7NO2S.C4H10.C2H6.C2H4.C2H2/c1-5-13(16(23)21-14-9-10-14)8-7-11-19-15(22)12-20-17(24)25-18(3,4)6-2;1-13-8-2-3-9-7(6-8)4-5-11-10(9)12;6-3-5-8(7)4-1-2-4;1-4(2)3;3*1-2/h13-14H,5-12H2,1-4H3,(H,19,22)(H,20,24)(H,21,23);2-6H,1H3,(H,11,12);3-4H,1-2H2,(H,5,6);4H,1-3H3;1-2H3;1-2H2;1-2H/t13-;;;;;;/m0....../s1.
What are the key properties of 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?
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 has a molecular weight of 806.12 g/mol, XLogP of 6.94, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142833698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).