[1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate

C51H101N6O10P — CID 10440990

IUPAC[1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCNC(=O)CCCCCNC(=O)C(N)CCCN=C(N)N
InChIInChI=1S/C51H101N6O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-32-38-49(60)67-45(43-64-48(59)37-31-27-25-23-21-19-16-14-12-10-8-6-4-2)44-66-68(62,63)65-42-41-55-47(58)36-30-29-33-39-56-50(61)46(52)35-34-40-57-51(53)54/h45-46H,3-44,52H2,1-2H3,(H,55,58)(H,56,61)(H,62,63)(H4,53,54,57)
InChIKeySFMWTMSOFXIQFP-UHFFFAOYSA-N
MW989.37 g/mol
LogP10.49
Rot. Bonds51

About [1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate

[1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate (PubChem CID 10440990) has the molecular formula C51H101N6O10P and a molecular weight of 989.37 g/mol. Its IUPAC name is [1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate
PubChem CID10440990
Molecular FormulaC51H101N6O10P
Molecular Weight989.37 g/mol
Exact Mass988.73
IUPAC Name[1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCNC(=O)CCCCCNC(=O)C(N)CCCN=C(N)N
InChIInChI=1S/C51H101N6O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-32-38-49(60)67-45(43-64-48(59)37-31-27-25-23-21-19-16-14-12-10-8-6-4-2)44-66-68(62,63)65-42-41-55-47(58)36-30-29-33-39-56-50(61)46(52)35-34-40-57-51(53)54/h45-46H,3-44,52H2,1-2H3,(H,55,58)(H,56,61)(H,62,63)(H4,53,54,57)
InChIKeySFMWTMSOFXIQFP-UHFFFAOYSA-N
XLogP10.49
TPSA256.98 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds51
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500989.37
LogP ≤ 510.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate with MolForge

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Related Compounds

[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 14299940
[3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 88559392
[(2R)-1-dodecanoyloxy-3-[2-[3-[[3-[2-[[(2R)-3-dodecanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl] tetradecanoate
CID 15895498
[(2R)-1-hexadecanoyloxy-3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 91666436
[3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate
CID 162488189
2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate
CID 158908155
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 75250395
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 99647627
6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane
CID 160871759
2-[4,7-bis(carboxymethyl)-10-[2-[[6-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium(3+)
CID 42629681
6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane
CID 157444634

Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate?
The IUPAC name of [1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate (CID 10440990) is [1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate.
What is the SMILES notation for [1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate?
The canonical SMILES for [1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCNC(=O)CCCCCNC(=O)C(N)CCCN=C(N)N.
What is the InChIKey of [1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate?
The InChIKey is SFMWTMSOFXIQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H101N6O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-32-38-49(60)67-45(43-64-48(59)37-31-27-25-23-21-19-16-14-12-10-8-6-4-2)44-66-68(62,63)65-42-41-55-47(58)36-30-29-33-39-56-50(61)46(52)35-34-40-57-51(53)54/h45-46H,3-44,52H2,1-2H3,(H,55,58)(H,56,61)(H,62,63)(H4,53,54,57).
What are the key properties of [1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate?
[1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate has a molecular weight of 989.37 g/mol, XLogP of 10.49, 51 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[6-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoylamino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadecanoate is sourced from PubChem (CID 10440990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).