N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide

C27H50N2O8 — CID 157081898

IUPACN-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
SMILESCCCCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](C)C(C)=O
InChIInChI=1S/C27H50N2O8/c1-4-5-6-11-25(31)12-9-15-34-17-19-36-22-27(33)29-14-16-35-18-20-37-21-26(32)28-13-8-7-10-23(2)24(3)30/h23H,4-22H2,1-3H3,(H,28,32)(H,29,33)/t23-/m0/s1
InChIKeyQMPKSTIDLNSREH-QHCPKHFHSA-N
MW530.70 g/mol
LogP2.61
Rot. Bonds27

About N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide

N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide (PubChem CID 157081898) has the molecular formula C27H50N2O8 and a molecular weight of 530.70 g/mol. Its IUPAC name is N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide.

Molecular Properties

Compound NameN-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
PubChem CID157081898
Molecular FormulaC27H50N2O8
Molecular Weight530.70 g/mol
Exact Mass530.36
IUPAC NameN-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
SMILESCCCCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](C)C(C)=O
InChIInChI=1S/C27H50N2O8/c1-4-5-6-11-25(31)12-9-15-34-17-19-36-22-27(33)29-14-16-35-18-20-37-21-26(32)28-13-8-7-10-23(2)24(3)30/h23H,4-22H2,1-3H3,(H,28,32)(H,29,33)/t23-/m0/s1
InChIKeyQMPKSTIDLNSREH-QHCPKHFHSA-N
XLogP2.61
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.70
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide with MolForge

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Related Compounds

N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-(4-oxo-5-propoxypentoxy)ethoxy]acetamide
CID 158573658
2-[2-[2-[[2-[2-(5-methoxy-4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-N-[(5S)-5-methyl-6-oxoheptyl]acetamide
CID 160651898
(2R)-2-[6-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen
CID 159697900
2-[2-[2-[[2-(2-ethoxyethoxy)acetyl]amino]ethoxy]ethoxy]-N-[(4S)-4-methyl-5-oxohexyl]acetamide
CID 89404001
14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 159396731
(2S)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-(phosphanylamino)hexanethioic S-acid
CID 89122189
(2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid
CID 163991673
(2S)-2-amino-3-hydroxypropanamide;2-(hexadecanoylamino)-8-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]-5-oxooctanoic acid;N-[(5S)-5-methyl-6-oxoheptyl]-2-(2-propoxyethoxy)acetamide
CID 157348574
20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 158478148
2-[2-(4-oxoheptoxy)ethoxy]-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]acetamide
CID 58214492
18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 148761724
8-[2-[2-[2-[2-[2-[(5-ethyl-6-oxoheptyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid;N-(5-methyl-6-oxoheptyl)-4-[(4-methyl-5-oxohexanoyl)amino]benzamide
CID 158687943

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide?
The IUPAC name of N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide (CID 157081898) is N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide.
What is the SMILES notation for N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide?
The canonical SMILES for N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide is CCCCCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](C)C(C)=O.
What is the InChIKey of N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide?
The InChIKey is QMPKSTIDLNSREH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H50N2O8/c1-4-5-6-11-25(31)12-9-15-34-17-19-36-22-27(33)29-14-16-35-18-20-37-21-26(32)28-13-8-7-10-23(2)24(3)30/h23H,4-22H2,1-3H3,(H,28,32)(H,29,33)/t23-/m0/s1.
What are the key properties of N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide?
N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide has a molecular weight of 530.70 g/mol, XLogP of 2.61, 27 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-[2-[[2-[2-(4-oxononoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide is sourced from PubChem (CID 157081898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).