N-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide

C120H242N18O8 — CID 162072388

IUPACN-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide
SMILESC=C(NCCCCC(NC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)C(=O)C(C)(C)C)C(CCCCCC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)CC(C)(C)C.C=C(NCCCCC(NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)C(=O)C(C)(C)C)C(CCCCNC(C)(C)C)NC(C)(C)C
InChIInChI=1S/C81H162N12O6.C39H80N6O2/c1-59(61(88-69(96)60(58-73(2,3)4)44-32-40-54-84-75(8,9)10)45-30-29-31-51-67(94)62(91-79(20,21)22)46-35-41-55-85-76(11,12)13)82-52-38-33-47-63(68(95)74(5,6)7)89-71(98)64(90-72(99)66(93-81(26,27)28)50-37-43-57-87-78(17,18)19)48-34-39-53-83-70(97)65(92-80(23,24)25)49-36-42-56-86-77(14,15)16;1-29(30(44-38(11,12)13)23-18-21-27-41-36(5,6)7)40-26-20-17-24-31(33(46)35(2,3)4)43-34(47)32(45-39(14,15)16)25-19-22-28-42-37(8,9)10/h60-66,82,84-87,91-93H,1,29-58H2,2-28H3,(H,83,97)(H,88,96)(H,89,98)(H,90,99);30-32,40-42,44-45H,1,17-28H2,2-16H3,(H,43,47)
InChIKeyZBGLJLMAPPOJHZ-UHFFFAOYSA-N
MW2065.37 g/mol
LogP20.68
Rot. Bonds73

About N-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide

N-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide (PubChem CID 162072388) has the molecular formula C120H242N18O8 and a molecular weight of 2065.37 g/mol. Its IUPAC name is N-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide.

Molecular Properties

Compound NameN-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide
PubChem CID162072388
Molecular FormulaC120H242N18O8
Molecular Weight2065.37 g/mol
Exact Mass2063.91
IUPAC NameN-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide
SMILESC=C(NCCCCC(NC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)C(=O)C(C)(C)C)C(CCCCCC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)CC(C)(C)C.C=C(NCCCCC(NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)C(=O)C(C)(C)C)C(CCCCNC(C)(C)C)NC(C)(C)C
InChIInChI=1S/C81H162N12O6.C39H80N6O2/c1-59(61(88-69(96)60(58-73(2,3)4)44-32-40-54-84-75(8,9)10)45-30-29-31-51-67(94)62(91-79(20,21)22)46-35-41-55-85-76(11,12)13)82-52-38-33-47-63(68(95)74(5,6)7)89-71(98)64(90-72(99)66(93-81(26,27)28)50-37-43-57-87-78(17,18)19)48-34-39-53-83-70(97)65(92-80(23,24)25)49-36-42-56-86-77(14,15)16;1-29(30(44-38(11,12)13)23-18-21-27-41-36(5,6)7)40-26-20-17-24-31(33(46)35(2,3)4)43-34(47)32(45-39(14,15)16)25-19-22-28-42-37(8,9)10/h60-66,82,84-87,91-93H,1,29-58H2,2-28H3,(H,83,97)(H,88,96)(H,89,98)(H,90,99);30-32,40-42,44-45H,1,17-28H2,2-16H3,(H,43,47)
InChIKeyZBGLJLMAPPOJHZ-UHFFFAOYSA-N
XLogP20.68
TPSA353.10 Ų
H-Bond Donors18
H-Bond Acceptors21
Rotatable Bonds73
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002065.37
LogP ≤ 520.68
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide with MolForge

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Related Compounds

N-[1-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-6-[2,6-bis(tert-butylamino)hexanoylamino]-1-oxohexan-2-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide
CID 149439647
N-[6-[[9-[[13-[2,6-bis(tert-butylamino)hexanoylamino]-2-[[2-[4-[2,6-bis(tert-butylamino)hexanoylamino]butyl]-5,9-bis(tert-butylamino)-4-oxononanoyl]amino]-9-[[2-(tert-butylamino)-8,8-dimethylnonanoyl]amino]-8-oxotridecanoyl]amino]-1-(2-methoxyethoxy)-4-oxononan-5-yl]amino]-5-[[2-[2,6-bis(tert-butylamino)hexanoylamino]-9,13-bis(tert-butylamino)-8-oxotridecanoyl]amino]-6-oxohexyl]-2-[3,7-bis(tert-butylamino)-2-oxoheptyl]-9,13-bis(tert-butylamino)-8-oxotridecanamide
CID 157326761
N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide
CID 88594378
N-[9-[2-[3-[2-[5,9-bis[2,6-bis(tert-butylamino)hexanoylamino]-4-oxononoxy]ethoxy]-2,2-bis[2-[5,9-bis[2,6-bis(tert-butylamino)hexanoylamino]-4-oxononoxy]ethoxymethyl]propoxy]ethoxy]-5-[2,6-bis(tert-butylamino)hexanoylamino]-6-oxononyl]-2,6-bis(tert-butylamino)hexanamide
CID 160873138
N-[6-(tert-butylamino)-1-oxo-1-[(2,2,8,8-tetramethyl-3,7-dioxononan-4-yl)amino]hexan-2-yl]-5,5-dimethyl-4-oxohexanamide
CID 171419319
[7-(tert-butylamino)-4-(2,2-dimethylpropanoyl)-9-methyl-6-oxodecyl]urea;N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethyl-2-(2-methylpropyl)pentanamide
CID 162002055
2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide
CID 170406348
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide
CID 165082503
(4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane
CID 157218068
[(8S)-8-[[(4S)-2,2-dimethyl-3,9-dioxodecan-4-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(2,2-dimethylpropyl)-4,4-dimethylpentanoate
CID 162225985
(2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide
CID 146394059

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide?
The IUPAC name of N-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide (CID 162072388) is N-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide.
What is the SMILES notation for N-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide?
The canonical SMILES for N-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide is C=C(NCCCCC(NC(=O)C(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)C(=O)C(C)(C)C)C(CCCCCC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)CC(C)(C)C.C=C(NCCCCC(NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)C(=O)C(C)(C)C)C(CCCCNC(C)(C)C)NC(C)(C)C.
What is the InChIKey of N-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide?
The InChIKey is ZBGLJLMAPPOJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H162N12O6.C39H80N6O2/c1-59(61(88-69(96)60(58-73(2,3)4)44-32-40-54-84-75(8,9)10)45-30-29-31-51-67(94)62(91-79(20,21)22)46-35-41-55-85-76(11,12)13)82-52-38-33-47-63(68(95)74(5,6)7)89-71(98)64(90-72(99)66(93-81(26,27)28)50-37-43-57-87-78(17,18)19)48-34-39-53-83-70(97)65(92-80(23,24)25)49-36-42-56-86-77(14,15)16;1-29(30(44-38(11,12)13)23-18-21-27-41-36(5,6)7)40-26-20-17-24-31(33(46)35(2,3)4)43-34(47)32(45-39(14,15)16)25-19-22-28-42-37(8,9)10/h60-66,82,84-87,91-93H,1,29-58H2,2-28H3,(H,83,97)(H,88,96)(H,89,98)(H,90,99);30-32,40-42,44-45H,1,17-28H2,2-16H3,(H,43,47).
What are the key properties of N-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide?
N-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide has a molecular weight of 2065.37 g/mol, XLogP of 20.68, 73 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[2,6-bis[2,6-bis(tert-butylamino)hexanoylamino]hexanoylamino]-7,7-dimethyl-6-oxooctyl]amino]-10,14-bis(tert-butylamino)-9-oxotetradec-1-en-3-yl]-6-(tert-butylamino)-2-(2,2-dimethylpropyl)hexanamide;N-[8-[3,7-bis(tert-butylamino)hept-1-en-2-ylamino]-2,2-dimethyl-3-oxooctan-4-yl]-2,6-bis(tert-butylamino)hexanamide is sourced from PubChem (CID 162072388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).