N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide

C33H70N6O2 — CID 88594378

IUPACN-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide
SMILESCC(C)(C)NCCCCC(NC(C)(C)C)C(=O)NCCCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C
InChIInChI=1S/C33H70N6O2/c1-30(2,3)36-24-18-14-20-26(38-32(7,8)9)28(40)34-22-16-13-17-23-35-29(41)27(39-33(10,11)12)21-15-19-25-37-31(4,5)6/h26-27,36-39H,13-25H2,1-12H3,(H,34,40)(H,35,41)
InChIKeyRFLGDIWOWOUEBF-UHFFFAOYSA-N
MW582.96 g/mol
LogP5.02
Rot. Bonds20

About N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide

N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide (PubChem CID 88594378) has the molecular formula C33H70N6O2 and a molecular weight of 582.96 g/mol. Its IUPAC name is N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide.

Molecular Properties

Compound NameN-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide
PubChem CID88594378
Molecular FormulaC33H70N6O2
Molecular Weight582.96 g/mol
Exact Mass582.56
IUPAC NameN-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide
SMILESCC(C)(C)NCCCCC(NC(C)(C)C)C(=O)NCCCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C
InChIInChI=1S/C33H70N6O2/c1-30(2,3)36-24-18-14-20-26(38-32(7,8)9)28(40)34-22-16-13-17-23-35-29(41)27(39-33(10,11)12)21-15-19-25-37-31(4,5)6/h26-27,36-39H,13-25H2,1-12H3,(H,34,40)(H,35,41)
InChIKeyRFLGDIWOWOUEBF-UHFFFAOYSA-N
XLogP5.02
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.96
LogP ≤ 55.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[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-[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-[4-(tert-butylamino)butyl]acetamide
CID 139573721
2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide
CID 170406348
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-[[4,8-bis(tert-butylamino)-3-oxooctan-2-yl]amino]-N-[2-(2-methoxyethoxy)ethyl]-6-(methylamino)hexanamide
CID 90367837
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
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
(5S)-1-(tert-butylamino)decan-5-ol
CID 118890098
2-methyl-N-nonyldecanamide
CID 141429494

Frequently Asked Questions

What is the IUPAC name of N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide?
The IUPAC name of N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide (CID 88594378) is N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide.
What is the SMILES notation for N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide?
The canonical SMILES for N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide is CC(C)(C)NCCCCC(NC(C)(C)C)C(=O)NCCCCCNC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C.
What is the InChIKey of N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide?
The InChIKey is RFLGDIWOWOUEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H70N6O2/c1-30(2,3)36-24-18-14-20-26(38-32(7,8)9)28(40)34-22-16-13-17-23-35-29(41)27(39-33(10,11)12)21-15-19-25-37-31(4,5)6/h26-27,36-39H,13-25H2,1-12H3,(H,34,40)(H,35,41).
What are the key properties of N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide?
N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide has a molecular weight of 582.96 g/mol, XLogP of 5.02, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,6-bis(tert-butylamino)hexanoylamino]pentyl]-2,6-bis(tert-butylamino)hexanamide is sourced from PubChem (CID 88594378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).