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

C79H159N13O7 — CID 149439647

IUPACN-[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
SMILESCC(C)(C)CC(CCCCNC(C)(C)C)C(=O)NC(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)C(=O)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
InChIInChI=1S/C79H159N13O7/c1-71(2,3)56-57(42-28-38-52-83-73(7,8)9)65(94)88-59(44-30-36-50-81-67(96)61(90-77(19,20)21)46-32-39-53-84-74(10,11)12)66(95)80-49-35-29-43-58(64(93)72(4,5)6)87-69(98)60(89-70(99)63(92-79(25,26)27)48-34-41-55-86-76(16,17)18)45-31-37-51-82-68(97)62(91-78(22,23)24)47-33-40-54-85-75(13,14)15/h57-63,83-86,90-92H,28-56H2,1-27H3,(H,80,95)(H,81,96)(H,82,97)(H,87,98)(H,88,94)(H,89,99)
InChIKeyYVMODTHYNLOZPQ-UHFFFAOYSA-N
MW1403.22 g/mol
LogP11.47
Rot. Bonds49

About 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

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 (PubChem CID 149439647) has the molecular formula C79H159N13O7 and a molecular weight of 1403.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID149439647
Molecular FormulaC79H159N13O7
Molecular Weight1403.22 g/mol
Exact Mass1402.25
IUPAC NameN-[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
SMILESCC(C)(C)CC(CCCCNC(C)(C)C)C(=O)NC(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)C(=O)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
InChIInChI=1S/C79H159N13O7/c1-71(2,3)56-57(42-28-38-52-83-73(7,8)9)65(94)88-59(44-30-36-50-81-67(96)61(90-77(19,20)21)46-32-39-53-84-74(10,11)12)66(95)80-49-35-29-43-58(64(93)72(4,5)6)87-69(98)60(89-70(99)63(92-79(25,26)27)48-34-41-55-86-76(16,17)18)45-31-37-51-82-68(97)62(91-78(22,23)24)47-33-40-54-85-75(13,14)15/h57-63,83-86,90-92H,28-56H2,1-27H3,(H,80,95)(H,81,96)(H,82,97)(H,87,98)(H,88,94)(H,89,99)
InChIKeyYVMODTHYNLOZPQ-UHFFFAOYSA-N
XLogP11.47
TPSA275.88 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds49
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001403.22
LogP ≤ 511.47
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide
CID 88594378
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
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-[[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
2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide
CID 165082503
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
(4R)-4-[3-[[(2S)-3-amino-2-(tert-butylamino)propanoyl]amino]propylcarbamoyl]-6,6-dimethylheptanoic acid;methane
CID 157218068
(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
(3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide
CID 138534379
(4R)-4-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)octan-3-one
CID 159239549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)CC(CCCCNC(C)(C)C)C(=O)NC(CCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C)C(=O)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.
What is the InChIKey of 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?
The InChIKey is YVMODTHYNLOZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H159N13O7/c1-71(2,3)56-57(42-28-38-52-83-73(7,8)9)65(94)88-59(44-30-36-50-81-67(96)61(90-77(19,20)21)46-32-39-53-84-74(10,11)12)66(95)80-49-35-29-43-58(64(93)72(4,5)6)87-69(98)60(89-70(99)63(92-79(25,26)27)48-34-41-55-86-76(16,17)18)45-31-37-51-82-68(97)62(91-78(22,23)24)47-33-40-54-85-75(13,14)15/h57-63,83-86,90-92H,28-56H2,1-27H3,(H,80,95)(H,81,96)(H,82,97)(H,87,98)(H,88,94)(H,89,99).
What are the key properties of 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?
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 has a molecular weight of 1403.22 g/mol, XLogP of 11.47, 49 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149439647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).