N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide

C40H76N4O5 — CID 135302695

IUPACN-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide
SMILESCC(C)(C)CCCCC(=O)NCCCC[C@H](NC(=O)CCCCC(C)(C)C)C(=O)NCCCCCC(=O)NCCCCCC(=O)C(C)(C)C
InChIInChI=1S/C40H76N4O5/c1-38(2,3)27-17-14-25-35(47)42-30-21-16-22-32(44-36(48)26-15-18-28-39(4,5)6)37(49)43-31-20-11-13-24-34(46)41-29-19-10-12-23-33(45)40(7,8)9/h32H,10-31H2,1-9H3,(H,41,46)(H,42,47)(H,43,49)(H,44,48)/t32-/m0/s1
InChIKeyWOFBPKNYCUPFIL-YTTGMZPUSA-N
MW693.07 g/mol
LogP7.94
Rot. Bonds27

About N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide

N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide (PubChem CID 135302695) has the molecular formula C40H76N4O5 and a molecular weight of 693.07 g/mol. Its IUPAC name is N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide.

Molecular Properties

Compound NameN-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide
PubChem CID135302695
Molecular FormulaC40H76N4O5
Molecular Weight693.07 g/mol
Exact Mass692.58
IUPAC NameN-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide
SMILESCC(C)(C)CCCCC(=O)NCCCC[C@H](NC(=O)CCCCC(C)(C)C)C(=O)NCCCCCC(=O)NCCCCCC(=O)C(C)(C)C
InChIInChI=1S/C40H76N4O5/c1-38(2,3)27-17-14-25-35(47)42-30-21-16-22-32(44-36(48)26-15-18-28-39(4,5)6)37(49)43-31-20-11-13-24-34(46)41-29-19-10-12-23-33(45)40(7,8)9/h32H,10-31H2,1-9H3,(H,41,46)(H,42,47)(H,43,49)(H,44,48)/t32-/m0/s1
InChIKeyWOFBPKNYCUPFIL-YTTGMZPUSA-N
XLogP7.94
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.07
LogP ≤ 57.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide with MolForge

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Related Compounds

N-(5,5-dimethylhexyl)-6,6-dimethylheptanamide
CID 155613162
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide
CID 118013521
N'-(7,7-dimethyloctyl)-12-oxo-N-propan-2-ylpentacosanediamide
CID 163866236
N-butyl-10,10-dimethylundecanamide
CID 19922141
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
2-(tert-butylamino)-N'-(7,7-dimethyl-6-oxooctyl)-N-(7-methyl-6-oxooctyl)pentanediamide
CID 170406348
N'-(7,7-dimethyloctyl)-N-methyldecanediamide
CID 167085333
N-decyl-7,7-dimethyloctanamide
CID 139961894
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
(2S)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-2-(4,4-dimethylpentanoylamino)-7,7-dimethyloctanamide
CID 166040073

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide?
The IUPAC name of N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide (CID 135302695) is N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide.
What is the SMILES notation for N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide?
The canonical SMILES for N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide is CC(C)(C)CCCCC(=O)NCCCC[C@H](NC(=O)CCCCC(C)(C)C)C(=O)NCCCCCC(=O)NCCCCCC(=O)C(C)(C)C.
What is the InChIKey of N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide?
The InChIKey is WOFBPKNYCUPFIL-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H76N4O5/c1-38(2,3)27-17-14-25-35(47)42-30-21-16-22-32(44-36(48)26-15-18-28-39(4,5)6)37(49)43-31-20-11-13-24-34(46)41-29-19-10-12-23-33(45)40(7,8)9/h32H,10-31H2,1-9H3,(H,41,46)(H,42,47)(H,43,49)(H,44,48)/t32-/m0/s1.
What are the key properties of N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide?
N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide has a molecular weight of 693.07 g/mol, XLogP of 7.94, 27 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-(6,6-dimethylheptanoylamino)-6-[[6-[(7,7-dimethyl-6-oxooctyl)amino]-6-oxohexyl]amino]-6-oxohexyl]-6,6-dimethylheptanamide is sourced from PubChem (CID 135302695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).