N-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide

C26H41NO7 — CID 167695347

IUPACN-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide
SMILESCC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CCC(=O)CCCCC(=O)C(C)C)C(C)=O)C(C)=O
InChIInChI=1S/C26H41NO7/c1-17(2)25(33)9-7-6-8-22(31)13-15-26(34)27-24(20(5)30)14-12-23(32)16-21(19(4)29)11-10-18(3)28/h17,21,24H,6-16H2,1-5H3,(H,27,34)/t21-,24+/m1/s1
InChIKeyBUGPBQTXNBLGSF-QPPBQGQZSA-N
MW479.61 g/mol
LogP3.51
Rot. Bonds20

About N-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide

N-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide (PubChem CID 167695347) has the molecular formula C26H41NO7 and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide.

Molecular Properties

Compound NameN-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide
PubChem CID167695347
Molecular FormulaC26H41NO7
Molecular Weight479.61 g/mol
Exact Mass479.29
IUPAC NameN-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide
SMILESCC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CCC(=O)CCCCC(=O)C(C)C)C(C)=O)C(C)=O
InChIInChI=1S/C26H41NO7/c1-17(2)25(33)9-7-6-8-22(31)13-15-26(34)27-24(20(5)30)14-12-23(32)16-21(19(4)29)11-10-18(3)28/h17,21,24H,6-16H2,1-5H3,(H,27,34)/t21-,24+/m1/s1
InChIKeyBUGPBQTXNBLGSF-QPPBQGQZSA-N
XLogP3.51
TPSA131.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide with MolForge

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Related Compounds

(2R)-6-acetamido-N-[(5S)-1-acetamido-14-methyl-6,13-dioxopentadecan-5-yl]-2-(2-oxopropyl)hexanamide;(2R)-2-(3-acetamidopropyl)-N-[(4S)-6-methyl-5-oxo-1-(prop-1-en-2-ylamino)heptan-4-yl]-4-oxopentanamide;(4R,9S)-4-acetyl-N-[(3S,8R)-8-acetyl-11-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6,11-trioxoundecan-3-yl]-9-[(7-methyl-6-oxooctanoyl)amino]-6,10-dioxoundecanamide;(4R,9S)-4-acetyl-N-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-9-[(7-methyl-6-oxooctanoyl)amino]-6,10-dioxoundecanamide;(4R,9S)-4-acetyl-N-[(3S)-2,6-dioxoheptan-3-yl]-9-[(7-methyl-6-oxooctanoyl)amino]-6,10-dioxoundecanamide;N-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide;(2S,9S)-2,9,13-triacetamido-N-[(5S,12S)-5,12-diacetamido-13-[(7-methyl-6-oxooctyl)amino]-6,13-dioxotridecyl]-8-oxotridecanamide;(2S,9S)-2,9,13-triacetamido-N-(7-methyl-6-oxooctyl)-8-oxotridecanamide
CID 167695345
(2R)-11-[[(1S)-1-carboxy-5-methyl-4-oxohexyl]amino]-2-(4-methyl-3-oxopentyl)-4,11-dioxoundecanoic acid
CID 147169147
(2R,7S)-7-acetamido-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 158843052
2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 164977488
(2R)-2-[3-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 89470049
2-[3-[[1-carboxy-4-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-6-oxoicosanedioic acid
CID 123283785
8-methyl-4,7-dioxo-N-propan-2-ylnonanamide
CID 157173964
14-methylpentadecane-2,13-dione
CID 88544438
N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide
CID 170415474
N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide
CID 59449931
(2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid
CID 158691395
4-[(2-amino-5-oxohexanoyl)amino]-N-(2,6-dioxoheptan-3-yl)-6-oxoheptanamide
CID 170391351

Frequently Asked Questions

What is the IUPAC name of N-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide?
The IUPAC name of N-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide (CID 167695347) is N-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide.
What is the SMILES notation for N-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide?
The canonical SMILES for N-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide is CC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CCC(=O)CCCCC(=O)C(C)C)C(C)=O)C(C)=O.
What is the InChIKey of N-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide?
The InChIKey is BUGPBQTXNBLGSF-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H41NO7/c1-17(2)25(33)9-7-6-8-22(31)13-15-26(34)27-24(20(5)30)14-12-23(32)16-21(19(4)29)11-10-18(3)28/h17,21,24H,6-16H2,1-5H3,(H,27,34)/t21-,24+/m1/s1.
What are the key properties of N-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide?
N-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide has a molecular weight of 479.61 g/mol, XLogP of 3.51, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,8R)-8-acetyl-2,6,11-trioxododecan-3-yl]-10-methyl-4,9-dioxoundecanamide is sourced from PubChem (CID 167695347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).