4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane

C24H49N3O13P- — CID 159356747

IUPAC4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane
SMILESC.COCCOCCOC(=O)NCCCCC(NC(=O)OCCOCCOC)C(=O)NCCCCOP(=O)([O-])OC
InChIInChI=1S/C23H46N3O13P.CH4/c1-32-12-14-35-16-18-37-22(28)25-10-5-4-8-20(26-23(29)38-19-17-36-15-13-33-2)21(27)24-9-6-7-11-39-40(30,31)34-3;/h20H,4-19H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31);1H4/p-1
InChIKeyLIACXZOKZZQLGO-UHFFFAOYSA-M
MW618.64 g/mol
LogP0.97
Rot. Bonds26

About 4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane

4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane (PubChem CID 159356747) has the molecular formula C24H49N3O13P- and a molecular weight of 618.64 g/mol. Its IUPAC name is 4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane.

Molecular Properties

Compound Name4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane
PubChem CID159356747
Molecular FormulaC24H49N3O13P-
Molecular Weight618.64 g/mol
Exact Mass618.30
IUPAC Name4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane
SMILESC.COCCOCCOC(=O)NCCCCC(NC(=O)OCCOCCOC)C(=O)NCCCCOP(=O)([O-])OC
InChIInChI=1S/C23H46N3O13P.CH4/c1-32-12-14-35-16-18-37-22(28)25-10-5-4-8-20(26-23(29)38-19-17-36-15-13-33-2)21(27)24-9-6-7-11-39-40(30,31)34-3;/h20H,4-19H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31);1H4/p-1
InChIKeyLIACXZOKZZQLGO-UHFFFAOYSA-M
XLogP0.97
TPSA201.27 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 89290011
2-methoxyethyl N-[1-[2-[di(tetradecyl)amino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 176762728
methyl N-[1-[5-[1,3-bis[[hydroxy-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]phosphoryl]oxy]propan-2-yloxy-hydroxyphosphoryl]oxypentylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 59073482
[5-[[3-[5-[5-aminopentoxy(oxido)phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentyl] 5-aminopentyl phosphate;2-(2-methoxyethoxy)ethyl N-[5-[hydroxy-[5-[[3-[5-[hydroxy-[5-[2-(2-methoxyethoxy)ethoxycarbonylamino]pentoxy]phosphoryl]oxypentanoylamino]-2-methylpropyl]amino]-5-oxopentoxy]phosphoryl]oxypentyl]carbamate
CID 161014727
2-(2-methoxyethoxy)ethyl N-[6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-[(3-methyl-2-oxobutyl)amino]-1-oxohexan-2-yl]carbamate;2-(2-methoxyethoxy)ethyl N-[3-(2-methoxyethoxy)-1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate;2-(2-methoxyethoxy)ethyl N-[3-(2-methoxyethylsulfanyl)-1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]carbamate;2-(2-methoxyethoxy)ethyl N-(3-methyl-2-oxobutyl)carbamate;2-(2-methoxyethoxy)ethyl 2-methylpropanoate
CID 158670347
6-[3-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoyl]-2,4-dioxocyclopentyl]sulfanylhexoxy-methylphosphinic acid
CID 59728814
benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate
CID 89391531
hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate
CID 135363859
12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane
CID 157271265
tert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate
CID 165074029
6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate
CID 158234285
ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial
CID 90701699

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane?
The IUPAC name of 4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane (CID 159356747) is 4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane.
What is the SMILES notation for 4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane?
The canonical SMILES for 4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane is C.COCCOCCOC(=O)NCCCCC(NC(=O)OCCOCCOC)C(=O)NCCCCOP(=O)([O-])OC.
What is the InChIKey of 4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane?
The InChIKey is LIACXZOKZZQLGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H46N3O13P.CH4/c1-32-12-14-35-16-18-37-22(28)25-10-5-4-8-20(26-23(29)38-19-17-36-15-13-33-2)21(27)24-9-6-7-11-39-40(30,31)34-3;/h20H,4-19H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31);1H4/p-1.
What are the key properties of 4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane?
4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane has a molecular weight of 618.64 g/mol, XLogP of 0.97, 26 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane is sourced from PubChem (CID 159356747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).