8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid

C62H114N6O15 — CID 118440203

IUPAC8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid
SMILESCC(COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O)(COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O)COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O
InChIInChI=1S/C62H114N6O15/c1-62(50-81-47-38-56(72)66-44-29-14-2-8-20-32-53(69)63-41-26-17-5-11-23-35-59(75)76,51-82-48-39-57(73)67-45-30-15-3-9-21-33-54(70)64-42-27-18-6-12-24-36-60(77)78)52-83-49-40-58(74)68-46-31-16-4-10-22-34-55(71)65-43-28-19-7-13-25-37-61(79)80/h2-52H2,1H3,(H,63,69)(H,64,70)(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H,75,76)(H,77,78)(H,79,80)
InChIKeyVXYZVIOWRAVBLD-UHFFFAOYSA-N
MW1183.62 g/mol
LogP9.21
Rot. Bonds63

About 8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid

8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid (PubChem CID 118440203) has the molecular formula C62H114N6O15 and a molecular weight of 1183.62 g/mol. Its IUPAC name is 8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid.

Molecular Properties

Compound Name8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid
PubChem CID118440203
Molecular FormulaC62H114N6O15
Molecular Weight1183.62 g/mol
Exact Mass1182.83
IUPAC Name8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid
SMILESCC(COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O)(COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O)COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O
InChIInChI=1S/C62H114N6O15/c1-62(50-81-47-38-56(72)66-44-29-14-2-8-20-32-53(69)63-41-26-17-5-11-23-35-59(75)76,51-82-48-39-57(73)67-45-30-15-3-9-21-33-54(70)64-42-27-18-6-12-24-36-60(77)78)52-83-49-40-58(74)68-46-31-16-4-10-22-34-55(71)65-43-28-19-7-13-25-37-61(79)80/h2-52H2,1H3,(H,63,69)(H,64,70)(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H,75,76)(H,77,78)(H,79,80)
InChIKeyVXYZVIOWRAVBLD-UHFFFAOYSA-N
XLogP9.21
TPSA314.19 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds63
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001183.62
LogP ≤ 59.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid with MolForge

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Related Compounds

8-[3-[2-[2-[2-[3-[3-[3-[2-[2-[2-[3-(7-carboxyheptylamino)-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-(7-carboxyheptylamino)-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]octanoic acid
CID 118440317
7-[3-[2-(butoxymethyl)-2-methyl-3-propoxypropoxy]propanoylamino]heptanoic acid
CID 123428462
8-[3-[2-[[3-(7-carboxyheptylamino)-3-oxopropoxy]methyl]-3-(3,12-dioxotridecoxy)-2-methylpropoxy]propanoylamino]octanoic acid
CID 157167737
3-[2-[2-[2-[8-[3-[3-[3-[[7-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethylamino]-7-oxoheptyl]amino]-3-oxopropoxy]-2,2-dimethylpropoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 146548060
7-(3-propoxypropanoylamino)heptanoic acid
CID 62688600
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
12-[[1,3-bis[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoic acid
CID 90058979
3-[[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]acetyl]amino]propanoic acid
CID 175998260
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid
CID 176877409
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 43354992

Frequently Asked Questions

What is the IUPAC name of 8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid?
The IUPAC name of 8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid (CID 118440203) is 8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid.
What is the SMILES notation for 8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid?
The canonical SMILES for 8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid is CC(COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O)(COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O)COCCC(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O.
What is the InChIKey of 8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid?
The InChIKey is VXYZVIOWRAVBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H114N6O15/c1-62(50-81-47-38-56(72)66-44-29-14-2-8-20-32-53(69)63-41-26-17-5-11-23-35-59(75)76,51-82-48-39-57(73)67-45-30-15-3-9-21-33-54(70)64-42-27-18-6-12-24-36-60(77)78)52-83-49-40-58(74)68-46-31-16-4-10-22-34-55(71)65-43-28-19-7-13-25-37-61(79)80/h2-52H2,1H3,(H,63,69)(H,64,70)(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H,75,76)(H,77,78)(H,79,80).
What are the key properties of 8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid?
8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid has a molecular weight of 1183.62 g/mol, XLogP of 9.21, 63 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid is sourced from PubChem (CID 118440203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).