N-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide

C56H70F3N9O7S — CID 168860022

IUPACN-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1sc(NC(=O)CCCN(C)C(=O)Cc2cccc(CNC(=O)c3cc(C=CC4CCC(C(F)(F)F)CC4)c(OC)cn3)c2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C56H70F3N9O7S/c1-35(60-2)50(71)64-49(40-18-9-6-10-19-40)54(74)68-29-12-20-44(68)52(73)66-53-48(39-16-7-5-8-17-39)65-55(76-53)63-46(69)21-13-28-67(3)47(70)31-37-14-11-15-38(30-37)33-62-51(72)43-32-41(45(75-4)34-61-43)25-22-36-23-26-42(27-24-36)56(57,58)59/h5,7-8,11,14-17,22,25,30,32,34-36,40,42,44,49,60H,6,9-10,12-13,18-21,23-24,26-29,31,33H2,1-4H3,(H,62,72)(H,64,71)(H,66,73)(H,63,65,69)
InChIKeyHXELWPLQSVTINZ-UHFFFAOYSA-N
MW1070.29 g/mol
LogP8.55
Rot. Bonds21

About N-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide

N-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide (PubChem CID 168860022) has the molecular formula C56H70F3N9O7S and a molecular weight of 1070.29 g/mol. Its IUPAC name is N-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide
PubChem CID168860022
Molecular FormulaC56H70F3N9O7S
Molecular Weight1070.29 g/mol
Exact Mass1069.51
IUPAC NameN-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1sc(NC(=O)CCCN(C)C(=O)Cc2cccc(CNC(=O)c3cc(C=CC4CCC(C(F)(F)F)CC4)c(OC)cn3)c2)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C56H70F3N9O7S/c1-35(60-2)50(71)64-49(40-18-9-6-10-19-40)54(74)68-29-12-20-44(68)52(73)66-53-48(39-16-7-5-8-17-39)65-55(76-53)63-46(69)21-13-28-67(3)47(70)31-37-14-11-15-38(30-37)33-62-51(72)43-32-41(45(75-4)34-61-43)25-22-36-23-26-42(27-24-36)56(57,58)59/h5,7-8,11,14-17,22,25,30,32,34-36,40,42,44,49,60H,6,9-10,12-13,18-21,23-24,26-29,31,33H2,1-4H3,(H,62,72)(H,64,71)(H,66,73)(H,63,65,69)
InChIKeyHXELWPLQSVTINZ-UHFFFAOYSA-N
XLogP8.55
TPSA204.06 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.29
LogP ≤ 58.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide
CID 168860003
ethyl N-[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 58911747
5-methoxy-N-[[3-[2-[methyl-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]amino]-2-oxoethyl]phenyl]methyl]-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide
CID 170070232
3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid
CID 175149121
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911897
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 126658135
1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
CID 78128141
benzyl N-[2-[2-[2-[2-[2-[[5-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 169008023
(2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 58911778
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911772
(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911845
tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 59527629

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?
The IUPAC name of N-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide (CID 168860022) is N-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1sc(NC(=O)CCCN(C)C(=O)Cc2cccc(CNC(=O)c3cc(C=CC4CCC(C(F)(F)F)CC4)c(OC)cn3)c2)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of N-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?
The InChIKey is HXELWPLQSVTINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70F3N9O7S/c1-35(60-2)50(71)64-49(40-18-9-6-10-19-40)54(74)68-29-12-20-44(68)52(73)66-53-48(39-16-7-5-8-17-39)65-55(76-53)63-46(69)21-13-28-67(3)47(70)31-37-14-11-15-38(30-37)33-62-51(72)43-32-41(45(75-4)34-61-43)25-22-36-23-26-42(27-24-36)56(57,58)59/h5,7-8,11,14-17,22,25,30,32,34-36,40,42,44,49,60H,6,9-10,12-13,18-21,23-24,26-29,31,33H2,1-4H3,(H,62,72)(H,64,71)(H,66,73)(H,63,65,69).
What are the key properties of N-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?
N-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide has a molecular weight of 1070.29 g/mol, XLogP of 8.55, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[[4-[[5-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-4-oxobutyl]-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide is sourced from PubChem (CID 168860022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).