1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide

C37H69N4O13PS — CID 174336699

IUPAC1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide
SMILESCOCCOCCNC(=O)CCC(CC(=O)CCC(NC(=O)C1CCC(OP(=O)(SC)C(C)C)CC1)C(=O)NCCOCCOC)C(=O)NCCOCCOC
InChIInChI=1S/C37H69N4O13PS/c1-28(2)55(47,56-6)54-32-11-7-29(8-12-32)36(45)41-33(37(46)40-17-20-53-26-23-50-5)13-10-31(42)27-30(35(44)39-16-19-52-25-22-49-4)9-14-34(43)38-15-18-51-24-21-48-3/h28-30,32-33H,7-27H2,1-6H3,(H,38,43)(H,39,44)(H,40,46)(H,41,45)
InChIKeyNAMVYVIXLKSVQI-UHFFFAOYSA-N
MW841.01 g/mol
LogP2.48
Rot. Bonds34

About 1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide

1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide (PubChem CID 174336699) has the molecular formula C37H69N4O13PS and a molecular weight of 841.01 g/mol. Its IUPAC name is 1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide
PubChem CID174336699
Molecular FormulaC37H69N4O13PS
Molecular Weight841.01 g/mol
Exact Mass840.43
IUPAC Name1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide
SMILESCOCCOCCNC(=O)CCC(CC(=O)CCC(NC(=O)C1CCC(OP(=O)(SC)C(C)C)CC1)C(=O)NCCOCCOC)C(=O)NCCOCCOC
InChIInChI=1S/C37H69N4O13PS/c1-28(2)55(47,56-6)54-32-11-7-29(8-12-32)36(45)41-33(37(46)40-17-20-53-26-23-50-5)13-10-31(42)27-30(35(44)39-16-19-52-25-22-49-4)9-14-34(43)38-15-18-51-24-21-48-3/h28-30,32-33H,7-27H2,1-6H3,(H,38,43)(H,39,44)(H,40,46)(H,41,45)
InChIKeyNAMVYVIXLKSVQI-UHFFFAOYSA-N
XLogP2.48
TPSA215.15 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.01
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide with MolForge

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Related Compounds

1-N,3-N,7-N-tris[2-(2-aminooxyethoxy)ethyl]-7-[[4-[methyl(methylsulfanyl)phosphoryl]oxycyclohexanecarbonyl]amino]-4-oxoheptane-1,3,7-tricarboxamide
CID 174337594
6-[[5-[[1,10-bis[2-(2-aminooxyethoxy)ethylamino]-7-[2-(2-aminooxyethoxy)ethylcarbamoyl]-1,5,10-trioxodecan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-methylphosphinic acid
CID 155134875
20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 122550514
(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
N,N'-bis[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[hydroxy(propan-2-yloxy)phosphinothioyl]oxycyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide
CID 177070307
[4-[2-(2-methoxyethoxy)ethylamino]-4-oxo-1-phosphonobutyl]phosphonic acid
CID 59449901
hexatriacontan-18-yl (3S)-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-6-oxohexanoate
CID 58391284
[4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]cyclohexyl]oxy-propan-2-ylphosphinate;methane
CID 161327016
[4-[[4-[(2S)-3-[2-(2-methoxyethoxy)ethylamino]-2-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-[5-(2-methoxyethoxy)-2-oxopentyl]amino]-3-oxopropyl]phenyl]methylcarbamoyl]cyclohexyl]oxy-propan-2-ylphosphinic acid
CID 157410789
tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate
CID 165040352
[5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[(4-hydroxycyclohexanecarbonyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 134314333
N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide
CID 134310122

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide?
The IUPAC name of 1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide (CID 174336699) is 1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide.
What is the SMILES notation for 1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide?
The canonical SMILES for 1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide is COCCOCCNC(=O)CCC(CC(=O)CCC(NC(=O)C1CCC(OP(=O)(SC)C(C)C)CC1)C(=O)NCCOCCOC)C(=O)NCCOCCOC.
What is the InChIKey of 1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide?
The InChIKey is NAMVYVIXLKSVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69N4O13PS/c1-28(2)55(47,56-6)54-32-11-7-29(8-12-32)36(45)41-33(37(46)40-17-20-53-26-23-50-5)13-10-31(42)27-30(35(44)39-16-19-52-25-22-49-4)9-14-34(43)38-15-18-51-24-21-48-3/h28-30,32-33H,7-27H2,1-6H3,(H,38,43)(H,39,44)(H,40,46)(H,41,45).
What are the key properties of 1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide?
1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide has a molecular weight of 841.01 g/mol, XLogP of 2.48, 34 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,8-N-tris[2-(2-methoxyethoxy)ethyl]-8-[[4-[methylsulfanyl(propan-2-yl)phosphoryl]oxycyclohexanecarbonyl]amino]-5-oxooctane-1,3,8-tricarboxamide is sourced from PubChem (CID 174336699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).