ethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate

C38H77N7O15P4S2 — CID 159609630

IUPACethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate
SMILESCC.[H]/N=P/OP(=O)(O)OCCCCCCSCC(=O)NCCCCCC(=O)NCCN(CCNC(=O)CCCCCNC(=O)CSCCCCCCOP(=O)(O)O/P=N/[H])C(=O)COCOC
InChIInChI=1S/C36H71N7O15P4S2.C2H6/c1-53-31-54-28-36(48)43(22-20-41-32(44)16-8-6-10-18-39-34(46)29-63-26-14-4-2-12-24-55-61(49,50)57-59-37)23-21-42-33(45)17-9-7-11-19-40-35(47)30-64-27-15-5-3-13-25-56-62(51,52)58-60-38;1-2/h37-38H,2-31H2,1H3,(H,39,46)(H,40,47)(H,41,44)(H,42,45)(H,49,50)(H,51,52);1-2H3
InChIKeyMMNAYIKNVLWNMN-UHFFFAOYSA-N
MW1060.10 g/mol
LogP7.15
Rot. Bonds46

About ethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate

ethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate (PubChem CID 159609630) has the molecular formula C38H77N7O15P4S2 and a molecular weight of 1060.10 g/mol. Its IUPAC name is ethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate.

Molecular Properties

Compound Nameethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate
PubChem CID159609630
Molecular FormulaC38H77N7O15P4S2
Molecular Weight1060.10 g/mol
Exact Mass1059.39
IUPAC Nameethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate
SMILESCC.[H]/N=P/OP(=O)(O)OCCCCCCSCC(=O)NCCCCCC(=O)NCCN(CCNC(=O)CCCCCNC(=O)CSCCCCCCOP(=O)(O)O/P=N/[H])C(=O)COCOC
InChIInChI=1S/C36H71N7O15P4S2.C2H6/c1-53-31-54-28-36(48)43(22-20-41-32(44)16-8-6-10-18-39-34(46)29-63-26-14-4-2-12-24-55-61(49,50)57-59-37)23-21-42-33(45)17-9-7-11-19-40-35(47)30-64-27-15-5-3-13-25-56-62(51,52)58-60-38;1-2/h37-38H,2-31H2,1H3,(H,39,46)(H,40,47)(H,41,44)(H,42,45)(H,49,50)(H,51,52);1-2H3
InChIKeyMMNAYIKNVLWNMN-UHFFFAOYSA-N
XLogP7.15
TPSA314.39 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds46
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001060.10
LogP ≤ 57.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate with MolForge

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Related Compounds

fluoro 6-[3-[2-oxo-2-[2-[2-[2-(2-phosphonooxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropanoylamino]hexyl hydrogen phosphate
CID 153387086
2-[2-[2-[6-[3-(ethyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-ethylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid
CID 130192868
6-[[5-(2-methoxyethylamino)-5-oxopentanoyl]amino]hexyl dihydrogen phosphate
CID 118012875
2-[2-[2-[6-[3-(methyldisulfanyl)propanoylamino]hexanoylamino]ethyl-[2-[6-(3-methylsulfanylpropanoylamino)hexanoylamino]ethyl]amino]-2-oxoethoxy]acetic acid
CID 126713849
potassium;hydride;[10-[[3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-3-oxopropyl]disulfanyl]-8-oxodecyl] methyl hydrogen phosphate
CID 162033764
methyl 5-(4-oxopentanoylamino)pentyl hydrogen phosphate
CID 140965700
methyl-[6-(pentacosanoylamino)hexoxy]phosphinic acid
CID 167537809
9-methoxy-N-[2-[2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]nonanamide
CID 155405230
6-(hexanoylamino)-N-(7-methoxyheptyl)hexanamide
CID 170966383
N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751
2-[2-(2-methoxyethoxy)ethoxy]-N-[6-[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexyldisulfanyl]hexyl]acetamide
CID 15499688
12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid
CID 122631866

Frequently Asked Questions

What is the IUPAC name of ethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate?
The IUPAC name of ethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate (CID 159609630) is ethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate.
What is the SMILES notation for ethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate?
The canonical SMILES for ethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate is CC.[H]/N=P/OP(=O)(O)OCCCCCCSCC(=O)NCCCCCC(=O)NCCN(CCNC(=O)CCCCCNC(=O)CSCCCCCCOP(=O)(O)O/P=N/[H])C(=O)COCOC.
What is the InChIKey of ethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate?
The InChIKey is MMNAYIKNVLWNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71N7O15P4S2.C2H6/c1-53-31-54-28-36(48)43(22-20-41-32(44)16-8-6-10-18-39-34(46)29-63-26-14-4-2-12-24-55-61(49,50)57-59-37)23-21-42-33(45)17-9-7-11-19-40-35(47)30-64-27-15-5-3-13-25-56-62(51,52)58-60-38;1-2/h37-38H,2-31H2,1H3,(H,39,46)(H,40,47)(H,41,44)(H,42,45)(H,49,50)(H,51,52);1-2H3.
What are the key properties of ethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate?
ethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate has a molecular weight of 1060.10 g/mol, XLogP of 7.15, 46 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[2-[[6-[2-[2-[6-[[2-[6-[hydroxy(iminophosphanyloxy)phosphoryl]oxyhexylsulfanyl]acetyl]amino]hexanoylamino]ethyl-[2-(methoxymethoxy)acetyl]amino]ethylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylhexyl iminophosphanyl hydrogen phosphate is sourced from PubChem (CID 159609630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).