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

C40H73N5O4 — CID 143360734

IUPAC3-[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
SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=C)C1C[C@@H](C(C)(C)C)CN1C(=O)C(NC(=O)NC(CCC)C(C)C)C1(C)CCCCC1.CCC
InChIInChI=1S/C37H65N5O4.C3H8/c1-11-14-19-29(31(43)33(44)38-22-13-3)39-26(6)30-23-27(36(7,8)9)24-42(30)34(45)32(37(10)20-16-15-17-21-37)41-35(46)40-28(18-12-2)25(4)5;1-3-2/h13,25,27-30,32,39H,3,6,11-12,14-24H2,1-2,4-5,7-10H3,(H,38,44)(H2,40,41,46);3H2,1-2H3/t27-,28?,29?,30?,32?;/m1./s1
InChIKeyJURHLMGXECIUKJ-LZOISANYSA-N
MW688.05 g/mol
LogP7.66
Rot. Bonds17

About 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

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 (PubChem CID 143360734) has the molecular formula C40H73N5O4 and a molecular weight of 688.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID143360734
Molecular FormulaC40H73N5O4
Molecular Weight688.05 g/mol
Exact Mass687.57
IUPAC Name3-[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
SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=C)C1C[C@@H](C(C)(C)C)CN1C(=O)C(NC(=O)NC(CCC)C(C)C)C1(C)CCCCC1.CCC
InChIInChI=1S/C37H65N5O4.C3H8/c1-11-14-19-29(31(43)33(44)38-22-13-3)39-26(6)30-23-27(36(7,8)9)24-42(30)34(45)32(37(10)20-16-15-17-21-37)41-35(46)40-28(18-12-2)25(4)5;1-3-2/h13,25,27-30,32,39H,3,6,11-12,14-24H2,1-2,4-5,7-10H3,(H,38,44)(H2,40,41,46);3H2,1-2H3/t27-,28?,29?,30?,32?;/m1./s1
InChIKeyJURHLMGXECIUKJ-LZOISANYSA-N
XLogP7.66
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.05
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58818607
(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
[(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
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
(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)octan-3-yl]pyrrolidine-2-carboxamide
CID 143350772
2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid
CID 143315280
(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide
CID 70319369
3-tert-butyl-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]pyrrolidine-2-carboxamide
CID 70319512
3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 89133576
(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 70321364
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNC(=O)C(=O)C(CCCC)NC(=C)C1C[C@@H](C(C)(C)C)CN1C(=O)C(NC(=O)NC(CCC)C(C)C)C1(C)CCCCC1.CCC.
What is the InChIKey of 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?
The InChIKey is JURHLMGXECIUKJ-LZOISANYSA-N. The full InChI is InChI=1S/C37H65N5O4.C3H8/c1-11-14-19-29(31(43)33(44)38-22-13-3)39-26(6)30-23-27(36(7,8)9)24-42(30)34(45)32(37(10)20-16-15-17-21-37)41-35(46)40-28(18-12-2)25(4)5;1-3-2/h13,25,27-30,32,39H,3,6,11-12,14-24H2,1-2,4-5,7-10H3,(H,38,44)(H2,40,41,46);3H2,1-2H3/t27-,28?,29?,30?,32?;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 688.05 g/mol, XLogP of 7.66, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143360734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).