9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide

C79H136N6O15 — CID 163924459

IUPAC9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide
SMILESCC(=O)CCCCCCC(=O)CC(CCCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCCNC(C)=O)CC(=O)CCCCCCC(C)=O)CC(=O)CCCCCCC(C)=O)CC(=O)CCCCCCC(C)=O)C(=O)CCCCCCC(N)=O
InChIInChI=1S/C79H136N6O15/c1-61(86)37-17-6-10-21-45-70(91)57-66(74(95)49-25-14-15-26-50-75(80)96)41-28-34-54-83-78(99)68(59-72(93)47-23-12-8-19-39-63(3)88)43-30-36-56-85-79(100)69(60-73(94)48-24-13-9-20-40-64(4)89)44-31-35-55-84-77(98)67(58-71(92)46-22-11-7-18-38-62(2)87)42-29-33-53-82-76(97)51-27-16-32-52-81-65(5)90/h66-69H,6-60H2,1-5H3,(H2,80,96)(H,81,90)(H,82,97)(H,83,99)(H,84,98)(H,85,100)
InChIKeyZNGIUNPNLBWILN-UHFFFAOYSA-N
MW1409.98 g/mol
LogP13.24
Rot. Bonds73

About 9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide

9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide (PubChem CID 163924459) has the molecular formula C79H136N6O15 and a molecular weight of 1409.98 g/mol. Its IUPAC name is 9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide.

Molecular Properties

Compound Name9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide
PubChem CID163924459
Molecular FormulaC79H136N6O15
Molecular Weight1409.98 g/mol
Exact Mass1409.01
IUPAC Name9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide
SMILESCC(=O)CCCCCCC(=O)CC(CCCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCCNC(C)=O)CC(=O)CCCCCCC(C)=O)CC(=O)CCCCCCC(C)=O)CC(=O)CCCCCCC(C)=O)C(=O)CCCCCCC(N)=O
InChIInChI=1S/C79H136N6O15/c1-61(86)37-17-6-10-21-45-70(91)57-66(74(95)49-25-14-15-26-50-75(80)96)41-28-34-54-83-78(99)68(59-72(93)47-23-12-8-19-39-63(3)88)43-30-36-56-85-79(100)69(60-73(94)48-24-13-9-20-40-64(4)89)44-31-35-55-84-77(98)67(58-71(92)46-22-11-7-18-38-62(2)87)42-29-33-53-82-76(97)51-27-16-32-52-81-65(5)90/h66-69H,6-60H2,1-5H3,(H2,80,96)(H,81,90)(H,82,97)(H,83,99)(H,84,98)(H,85,100)
InChIKeyZNGIUNPNLBWILN-UHFFFAOYSA-N
XLogP13.24
TPSA342.22 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds73
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001409.98
LogP ≤ 513.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide with MolForge

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Related Compounds

9-[[9-amino-3-[5-[[9-amino-3-(5-aminopentyl)-4-oxononanoyl]amino]pentyl]-4-oxononanoyl]amino]-N-[14-amino-8-(4-aminobutyl)-6,9-dioxotetradecyl]-2-(5-aminopentyl)-4-oxononanamide
CID 90336979
13-acetamido-8-oxotridecanamide
CID 158027008
7-methyl-6-oxo-N-(6-oxoheptyl)octanamide
CID 138632671
N-(7-methyl-6-oxooctyl)-6-oxoheptanamide
CID 129055878
N-(8-oxononyl)acetamide
CID 58114719
6-acetamido-N-(4-hydroxypentyl)hexanamide
CID 107300079
11-(4-aminobutyl)henicosane-2,9,12,19-tetrone
CID 163693640
(2R)-2-[4-(diaminomethylideneamino)butyl]-N-hexyl-4-oxohenicosanamide
CID 160806867
(2R)-2-[3-[[(5S,12S)-5,12-diamino-6,13-dioxotetradecyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 165024771
8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid
CID 159429348
5-amino-N-(11-oxododecyl)pentanamide
CID 171093439
N-[10-[[10-[(10-acetyl-14-amino-8-oxotetradecyl)carbamoyl]-14-amino-8-oxotetradecyl]carbamoyl]-14-amino-8-oxotetradecyl]-2-(4-aminobutyl)-4-oxododecanamide;N-[14-amino-10-[[14-amino-10-[[14-amino-10-(methylcarbamoyl)-8-oxotetradecyl]carbamoyl]-8-oxotetradecyl]carbamoyl]-8-oxotetradecyl]-2-(4-aminobutyl)-4-oxopentadecanamide
CID 158476052

Frequently Asked Questions

What is the IUPAC name of 9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide?
The IUPAC name of 9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide (CID 163924459) is 9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide.
What is the SMILES notation for 9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide?
The canonical SMILES for 9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide is CC(=O)CCCCCCC(=O)CC(CCCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCCNC(C)=O)CC(=O)CCCCCCC(C)=O)CC(=O)CCCCCCC(C)=O)CC(=O)CCCCCCC(C)=O)C(=O)CCCCCCC(N)=O.
What is the InChIKey of 9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide?
The InChIKey is ZNGIUNPNLBWILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H136N6O15/c1-61(86)37-17-6-10-21-45-70(91)57-66(74(95)49-25-14-15-26-50-75(80)96)41-28-34-54-83-78(99)68(59-72(93)47-23-12-8-19-39-63(3)88)43-30-36-56-85-79(100)69(60-73(94)48-24-13-9-20-40-64(4)89)44-31-35-55-84-77(98)67(58-71(92)46-22-11-7-18-38-62(2)87)42-29-33-53-82-76(97)51-27-16-32-52-81-65(5)90/h66-69H,6-60H2,1-5H3,(H2,80,96)(H,81,90)(H,82,97)(H,83,99)(H,84,98)(H,85,100).
What are the key properties of 9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide?
9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide has a molecular weight of 1409.98 g/mol, XLogP of 13.24, 73 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[[2-[4-[[2-[4-[[2-[4-(6-acetamidohexanoylamino)butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-4,11-dioxododecanoyl]amino]butyl]-8,11,18-trioxononadecanamide is sourced from PubChem (CID 163924459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).