butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide

C41H61N7O6 — CID 143361107

IUPACbutane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
SMILESC#CCCC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C1(C)CCCCC1)C(=O)C(=O)NCC=C.CCCC
InChIInChI=1S/C37H51N7O6.C4H10/c1-4-6-16-26(30(45)35(49)40-20-5-2)41-33(47)28-17-13-23-44(28)36(50)31(37(3)18-11-8-12-19-37)43-34(48)29(25-14-9-7-10-15-25)42-32(46)27-24-38-21-22-39-27;1-3-4-2/h1,5,21-22,24-26,28-29,31H,2,6-20,23H2,3H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48);3-4H2,1-2H3/t26?,28?,29?,31-;/m1./s1
InChIKeyLCKXWWAFMROLQW-ZQVOLHNMSA-N
MW747.98 g/mol
LogP4.18
Rot. Bonds16

About butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide

butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 143361107) has the molecular formula C41H61N7O6 and a molecular weight of 747.98 g/mol. Its IUPAC name is butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Namebutane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
PubChem CID143361107
Molecular FormulaC41H61N7O6
Molecular Weight747.98 g/mol
Exact Mass747.47
IUPAC Namebutane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
SMILESC#CCCC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C1(C)CCCCC1)C(=O)C(=O)NCC=C.CCCC
InChIInChI=1S/C37H51N7O6.C4H10/c1-4-6-16-26(30(45)35(49)40-20-5-2)41-33(47)28-17-13-23-44(28)36(50)31(37(3)18-11-8-12-19-37)43-34(48)29(25-14-9-7-10-15-25)42-32(46)27-24-38-21-22-39-27;1-3-4-2/h1,5,21-22,24-26,28-29,31H,2,6-20,23H2,3H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48);3-4H2,1-2H3/t26?,28?,29?,31-;/m1./s1
InChIKeyLCKXWWAFMROLQW-ZQVOLHNMSA-N
XLogP4.18
TPSA179.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.98
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-cyclohexyl-2-[[(1S)-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-(2-methylprop-1-enyl)pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 143352500
(1S,2S,5R)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70333129
(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-2-(1-methylcyclohexyl)-2-(pyrazine-2-carbonylamino)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 159058803
3-[2-[[2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11308634
1-[2-cyclohexyl-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane
CID 143360169
N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 143351764
N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-(2-methylprop-1-enyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 143064110
N-[2-[[2-[2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 143064089
N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]pyrrolidine-2-carboxamide;ethane;propane
CID 143105476
butane;ethane;1-[2-(methylcarbamoylamino)-2-(1-methylcyclohexyl)acetyl]-N-(2-oxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;N-prop-2-enylformamide
CID 143360159
1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide
CID 143105419
1-[2-(2,3-dihydro-1H-inden-2-yl)-2-(methylcarbamoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]pyrrolidine-2-carboxamide;ethane;propane
CID 143360793

Frequently Asked Questions

What is the IUPAC name of butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide?
The IUPAC name of butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide (CID 143361107) is butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide.
What is the SMILES notation for butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide?
The canonical SMILES for butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide is C#CCCC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C1(C)CCCCC1)C(=O)C(=O)NCC=C.CCCC.
What is the InChIKey of butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide?
The InChIKey is LCKXWWAFMROLQW-ZQVOLHNMSA-N. The full InChI is InChI=1S/C37H51N7O6.C4H10/c1-4-6-16-26(30(45)35(49)40-20-5-2)41-33(47)28-17-13-23-44(28)36(50)31(37(3)18-11-8-12-19-37)43-34(48)29(25-14-9-7-10-15-25)42-32(46)27-24-38-21-22-39-27;1-3-4-2/h1,5,21-22,24-26,28-29,31H,2,6-20,23H2,3H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48);3-4H2,1-2H3/t26?,28?,29?,31-;/m1./s1.
What are the key properties of butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide?
butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 747.98 g/mol, XLogP of 4.18, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-[1-cyclohexyl-2-[[(1S)-2-[2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 143361107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).