4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol

C42H70N2O4 — CID 143958972

IUPAC4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol
SMILESC.C1CC1.C=C1/C=C\C=C/C/C(CC)=C(/C=C\C)C1CNC(C)C(NC(=O)C1CCC(OCC#CC)CC1)C(=O)C1CC1C.CC.CO
InChIInChI=1S/C35H50N2O3.C3H6.C2H6.CH4O.CH4/c1-7-10-21-40-29-19-17-28(18-20-29)35(39)37-33(34(38)31-22-25(31)5)26(6)36-23-32-24(4)15-12-11-13-16-27(9-3)30(32)14-8-2;1-2-3-1;2*1-2;/h8,11-15,25-26,28-29,31-33,36H,4,9,16-23H2,1-3,5-6H3,(H,37,39);1-3H2;1-2H3;2H,1H3;1H4/b13-11-,14-8-,15-12-,30-27-;;;;
InChIKeyLBKRDSMBXLQADU-RJDCKTEKSA-N
MW667.03 g/mol
LogP8.69
Rot. Bonds12

About 4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol

4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol (PubChem CID 143958972) has the molecular formula C42H70N2O4 and a molecular weight of 667.03 g/mol. Its IUPAC name is 4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol.

Molecular Properties

Compound Name4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol
PubChem CID143958972
Molecular FormulaC42H70N2O4
Molecular Weight667.03 g/mol
Exact Mass666.53
IUPAC Name4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol
SMILESC.C1CC1.C=C1/C=C\C=C/C/C(CC)=C(/C=C\C)C1CNC(C)C(NC(=O)C1CCC(OCC#CC)CC1)C(=O)C1CC1C.CC.CO
InChIInChI=1S/C35H50N2O3.C3H6.C2H6.CH4O.CH4/c1-7-10-21-40-29-19-17-28(18-20-29)35(39)37-33(34(38)31-22-25(31)5)26(6)36-23-32-24(4)15-12-11-13-16-27(9-3)30(32)14-8-2;1-2-3-1;2*1-2;/h8,11-15,25-26,28-29,31-33,36H,4,9,16-23H2,1-3,5-6H3,(H,37,39);1-3H2;1-2H3;2H,1H3;1H4/b13-11-,14-8-,15-12-,30-27-;;;;
InChIKeyLBKRDSMBXLQADU-RJDCKTEKSA-N
XLogP8.69
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.03
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol with MolForge

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Related Compounds

N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide
CID 45137175
methyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 59323925
N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]cyclobutanecarboxamide
CID 42958517
2-(cyclooctanecarbonylamino)-3-methylpentanoic acid
CID 65019151
N-[1-(4-ethoxyphenyl)ethyl]cyclobutanecarboxamide
CID 2918368
cis-(1S,2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 124756785
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]cyclobutanecarboxamide
CID 9366149
ethyl 2-(cyclopropanecarbonylamino)propanoate
CID 58636709
cis-(1S,2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 31200966
4-[1-(3-ethoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673043
1-N-(2,4-dichlorophenyl)-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144629
(2S,3S)-2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 119194354

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol?
The IUPAC name of 4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol (CID 143958972) is 4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol.
What is the SMILES notation for 4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol?
The canonical SMILES for 4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol is C.C1CC1.C=C1/C=C\C=C/C/C(CC)=C(/C=C\C)C1CNC(C)C(NC(=O)C1CCC(OCC#CC)CC1)C(=O)C1CC1C.CC.CO.
What is the InChIKey of 4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol?
The InChIKey is LBKRDSMBXLQADU-RJDCKTEKSA-N. The full InChI is InChI=1S/C35H50N2O3.C3H6.C2H6.CH4O.CH4/c1-7-10-21-40-29-19-17-28(18-20-29)35(39)37-33(34(38)31-22-25(31)5)26(6)36-23-32-24(4)15-12-11-13-16-27(9-3)30(32)14-8-2;1-2-3-1;2*1-2;/h8,11-15,25-26,28-29,31-33,36H,4,9,16-23H2,1-3,5-6H3,(H,37,39);1-3H2;1-2H3;2H,1H3;1H4/b13-11-,14-8-,15-12-,30-27-;;;;.
What are the key properties of 4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol?
4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol has a molecular weight of 667.03 g/mol, XLogP of 8.69, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol is sourced from PubChem (CID 143958972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).