butane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one

C51H99N5OS — CID 143352204

IUPACbutane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one
SMILESC=CCCC(NC(=C)NC(C(=C)N(C)CC[C@H](CC)C(C)C(=C)C)C1(C)CCCCC1)C(C)(C)C.C=CCNC(=C)C(=O)CC(C)CCCC.CCCC.CCNS
InChIInChI=1S/C32H59N3.C13H23NO.C4H10.C2H7NS/c1-13-15-19-29(31(8,9)10)33-27(7)34-30(32(11)21-17-16-18-22-32)26(6)35(12)23-20-28(14-2)25(5)24(3)4;1-5-7-8-11(3)10-13(15)12(4)14-9-6-2;1-3-4-2;1-2-3-4/h13,25,28-30,33-34H,1,3,6-7,14-23H2,2,4-5,8-12H3;6,11,14H,2,4-5,7-10H2,1,3H3;3-4H2,1-2H3;3-4H,2H2,1H3/t25?,28-,29?,30?;;;/m0.../s1
InChIKeyXDWIDPZEPIKAPD-NKQSEDAZSA-N
MW830.45 g/mol
LogP13.74
Rot. Bonds27

About butane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one

butane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one (PubChem CID 143352204) has the molecular formula C51H99N5OS and a molecular weight of 830.45 g/mol. Its IUPAC name is butane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one.

Molecular Properties

Compound Namebutane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one
PubChem CID143352204
Molecular FormulaC51H99N5OS
Molecular Weight830.45 g/mol
Exact Mass829.76
IUPAC Namebutane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one
SMILESC=CCCC(NC(=C)NC(C(=C)N(C)CC[C@H](CC)C(C)C(=C)C)C1(C)CCCCC1)C(C)(C)C.C=CCNC(=C)C(=O)CC(C)CCCC.CCCC.CCNS
InChIInChI=1S/C32H59N3.C13H23NO.C4H10.C2H7NS/c1-13-15-19-29(31(8,9)10)33-27(7)34-30(32(11)21-17-16-18-22-32)26(6)35(12)23-20-28(14-2)25(5)24(3)4;1-5-7-8-11(3)10-13(15)12(4)14-9-6-2;1-3-4-2;1-2-3-4/h13,25,28-30,33-34H,1,3,6-7,14-23H2,2,4-5,8-12H3;6,11,14H,2,4-5,7-10H2,1,3H3;3-4H2,1-2H3;3-4H,2H2,1H3/t25?,28-,29?,30?;;;/m0.../s1
InChIKeyXDWIDPZEPIKAPD-NKQSEDAZSA-N
XLogP13.74
TPSA68.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.45
LogP ≤ 513.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze butane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2-(prop-2-enylamino)non-1-en-3-one
CID 143352205
(5S)-3-[3-[1-[[2,2-dimethyl-6-(propan-2-ylamino)hept-6-en-3-yl]amino]ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-6,6-dimethyl-N-[3-methylidene-2-(prop-2-enylamino)oct-1-en-4-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143315054
(1R,5S)-3-[3-[1-(2,2-dimethylhexan-3-ylamino)ethenylamino]-3-(1-methylcyclohexyl)prop-1-en-2-yl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143360161
2-N-(cyclopropylmethyl)-5-N-[1-[[2-[(1R,5S)-2-[1-(hexan-2-ylamino)ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcycloheptyl)prop-2-enyl]amino]ethenyl]-6-methylhept-1-ene-2,5-diamine;ethane;3-(prop-2-enylamino)but-3-en-2-one
CID 143356022
[(2S)-2-[[2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
CID 143355193
1-[(1S)-2-[(3S,3aS,6aS)-3-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea
CID 161396328
(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143104378
2-N-[[(1S,3R)-2,2-dimethyl-3-(3-methylbut-3-en-2-yl)cyclopropyl]methyl]-2-N-methyl-1-(1-methylcyclohexyl)-1-N-[1-(3-methylheptan-4-ylamino)ethenyl]prop-2-ene-1,2-diamine;(2,4-dimethyl-3-methylidenepent-4-enyl)cyclobutane;ethane;methane
CID 143352518
3-[1-[(4S)-4-tert-butyl-1-[2-(1-methylcyclohexyl)-2-(2-methylhexan-3-ylcarbamoylamino)acetyl]pyrrolidin-2-yl]ethenylamino]-2-oxo-N-prop-2-enylheptanamide;propane
CID 143360734
2,2-dimethylhept-6-en-3-ylcarbamic acid
CID 175244688
(3R)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143358547
(2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1-[(2S)-2-[[(2S)-1-(2-hydroxy-4,4-dimethylpiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide
CID 143358044

Frequently Asked Questions

What is the IUPAC name of butane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one?
The IUPAC name of butane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one (CID 143352204) is butane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one.
What is the SMILES notation for butane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one?
The canonical SMILES for butane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one is C=CCCC(NC(=C)NC(C(=C)N(C)CC[C@H](CC)C(C)C(=C)C)C1(C)CCCCC1)C(C)(C)C.C=CCNC(=C)C(=O)CC(C)CCCC.CCCC.CCNS.
What is the InChIKey of butane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one?
The InChIKey is XDWIDPZEPIKAPD-NKQSEDAZSA-N. The full InChI is InChI=1S/C32H59N3.C13H23NO.C4H10.C2H7NS/c1-13-15-19-29(31(8,9)10)33-27(7)34-30(32(11)21-17-16-18-22-32)26(6)35(12)23-20-28(14-2)25(5)24(3)4;1-5-7-8-11(3)10-13(15)12(4)14-9-6-2;1-3-4-2;1-2-3-4/h13,25,28-30,33-34H,1,3,6-7,14-23H2,2,4-5,8-12H3;6,11,14H,2,4-5,7-10H2,1,3H3;3-4H2,1-2H3;3-4H,2H2,1H3/t25?,28-,29?,30?;;;/m0.../s1.
What are the key properties of butane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one?
butane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one has a molecular weight of 830.45 g/mol, XLogP of 13.74, 27 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-N-[1-(2,2-dimethylhept-6-en-3-ylamino)ethenyl]-2-N-[(3S)-3-ethyl-4,5-dimethylhex-5-enyl]-2-N-methyl-1-(1-methylcyclohexyl)prop-2-ene-1,2-diamine;N-ethylthiohydroxylamine;5-methyl-2-(prop-2-enylamino)non-1-en-3-one is sourced from PubChem (CID 143352204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).