(2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide

C40H73N5O11 — CID 59170607

IUPAC(2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide
SMILESC[C@@H](CCCCCC(=O)COCCOCCCC(=O)COCCOCCCC(=O)CCCC(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](C)C(N)=O)C(N)=O
InChIInChI=1S/C40H73N5O11/c1-31(38(42)50)13-4-3-5-15-34(47)29-55-27-26-54-24-12-18-35(48)30-56-28-25-53-23-11-17-33(46)16-10-20-37(49)44-21-9-7-19-36(41)40(52)45-22-8-6-14-32(2)39(43)51/h31-32,36H,3-30,41H2,1-2H3,(H2,42,50)(H2,43,51)(H,44,49)(H,45,52)/t31-,32-,36-/m0/s1
InChIKeyQIEPJTFKPGCJPC-QOVAEWSBSA-N
MW800.05 g/mol
LogP2.58
Rot. Bonds41

About (2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide

(2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide (PubChem CID 59170607) has the molecular formula C40H73N5O11 and a molecular weight of 800.05 g/mol. Its IUPAC name is (2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide.

Molecular Properties

Compound Name(2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide
PubChem CID59170607
Molecular FormulaC40H73N5O11
Molecular Weight800.05 g/mol
Exact Mass799.53
IUPAC Name(2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide
SMILESC[C@@H](CCCCCC(=O)COCCOCCCC(=O)COCCOCCCC(=O)CCCC(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](C)C(N)=O)C(N)=O
InChIInChI=1S/C40H73N5O11/c1-31(38(42)50)13-4-3-5-15-34(47)29-55-27-26-54-24-12-18-35(48)30-56-28-25-53-23-11-17-33(46)16-10-20-37(49)44-21-9-7-19-36(41)40(52)45-22-8-6-14-32(2)39(43)51/h31-32,36H,3-30,41H2,1-2H3,(H2,42,50)(H2,43,51)(H,44,49)(H,45,52)/t31-,32-,36-/m0/s1
InChIKeyQIEPJTFKPGCJPC-QOVAEWSBSA-N
XLogP2.58
TPSA258.53 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.05
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide with MolForge

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Related Compounds

20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 158478148
20-hydroxy-N-[2-[2-[5-[2-[2-[[10-(methylamino)-4,11-dioxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethyl]icosanamide
CID 158521151
18-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118610094
(2S)-5-[2-[2-[5-[2-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-ethyl-5-oxopentanoic acid
CID 162244742
N-[(5S)-5-methyl-6-oxoheptyl]-2-[2-(4-oxo-5-propoxypentoxy)ethoxy]acetamide
CID 158573658
(2R)-2-[3-[2-[2-[(8S)-9-[[(5S,8R)-8-acetyl-12-[[(2S)-2-amino-9-[2-[2-[[4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-8-oxononanoyl]amino]-5-methyl-6-oxododecyl]amino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
CID 161153997
12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide
CID 25143771
CID 160997132
CID 160997132
23-amino-24-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]ethylamino]-18,24-dioxotetracosanoic acid;22-[2-[2-(2,2-dimethylpropanoyloxy)ethoxy]ethylamino]-18,22-dioxodocosanoic acid;(2R)-2-[3-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2R)-2-(4-methyl-3-oxopentyl)-4-oxohenicosanedioic acid
CID 157055303
2-amino-6-[[2-[2-[5-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]hexanamide
CID 159121307
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
20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid
CID 148745233

Frequently Asked Questions

What is the IUPAC name of (2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide?
The IUPAC name of (2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide (CID 59170607) is (2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide.
What is the SMILES notation for (2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide?
The canonical SMILES for (2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide is C[C@@H](CCCCCC(=O)COCCOCCCC(=O)COCCOCCCC(=O)CCCC(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](C)C(N)=O)C(N)=O.
What is the InChIKey of (2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide?
The InChIKey is QIEPJTFKPGCJPC-QOVAEWSBSA-N. The full InChI is InChI=1S/C40H73N5O11/c1-31(38(42)50)13-4-3-5-15-34(47)29-55-27-26-54-24-12-18-35(48)30-56-28-25-53-23-11-17-33(46)16-10-20-37(49)44-21-9-7-19-36(41)40(52)45-22-8-6-14-32(2)39(43)51/h31-32,36H,3-30,41H2,1-2H3,(H2,42,50)(H2,43,51)(H,44,49)(H,45,52)/t31-,32-,36-/m0/s1.
What are the key properties of (2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide?
(2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide has a molecular weight of 800.05 g/mol, XLogP of 2.58, 41 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide is sourced from PubChem (CID 59170607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).