ethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate

C30H59N3O12P2 — CID 101238649

IUPACethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCCOC(=O)CN(CCN(CP(=O)(OCC)OCC)[C@@H]1CCCC[C@H]1N(CC(=O)OCC)CP(=O)(OCC)OCC)CC(=O)OCC
InChIInChI=1S/C30H59N3O12P2/c1-8-39-28(34)21-31(22-29(35)40-9-2)19-20-32(24-46(37,42-11-4)43-12-5)26-17-15-16-18-27(26)33(23-30(36)41-10-3)25-47(38,44-13-6)45-14-7/h26-27H,8-25H2,1-7H3/t26-,27-/m1/s1
InChIKeyNHYVQVLBFIIUNK-KAYWLYCHSA-N
MW715.76 g/mol
LogP4.34
Rot. Bonds26

About ethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate

ethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate (PubChem CID 101238649) has the molecular formula C30H59N3O12P2 and a molecular weight of 715.76 g/mol. Its IUPAC name is ethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate
PubChem CID101238649
Molecular FormulaC30H59N3O12P2
Molecular Weight715.76 g/mol
Exact Mass715.36
IUPAC Nameethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCCOC(=O)CN(CCN(CP(=O)(OCC)OCC)[C@@H]1CCCC[C@H]1N(CC(=O)OCC)CP(=O)(OCC)OCC)CC(=O)OCC
InChIInChI=1S/C30H59N3O12P2/c1-8-39-28(34)21-31(22-29(35)40-9-2)19-20-32(24-46(37,42-11-4)43-12-5)26-17-15-16-18-27(26)33(23-30(36)41-10-3)25-47(38,44-13-6)45-14-7/h26-27H,8-25H2,1-7H3/t26-,27-/m1/s1
InChIKeyNHYVQVLBFIIUNK-KAYWLYCHSA-N
XLogP4.34
TPSA159.68 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.76
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate with MolForge

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Related Compounds

ethyl 2-[(2-ethoxy-2-oxoethyl)-(2-methylcyclohexyl)amino]acetate
CID 171623835
ethyl 2-[2-diethoxyphosphorylethyl(2-hydroxyethyl)amino]acetate
CID 90013734
ethyl 2-[cyclohexylmethyl(propyl)amino]acetate
CID 61238525
2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(diethoxyphosphorylmethyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
CID 18674957
2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid
CID 132504331
2-[2-[carboxymethyl-(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-ethylamino]ethyl]amino]acetic acid
CID 156509209
ethyl 2-[cyclopropyl-[(1-hydroxycyclohexyl)methyl]amino]acetate
CID 65214070
ethyl 2-[[3-(cyclohexylamino)-3-oxopropyl]-ethylamino]acetate
CID 62026563
ethyl 2-[(2-cyclopentylacetyl)-propylamino]acetate
CID 54899097
ethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 10677169
ethyl 2-diethoxyphosphorylacetate
CID 10911236
ethyl 2-[3-cyclopentylpropanoyl(prop-2-enyl)amino]acetate
CID 78978796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The IUPAC name of ethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate (CID 101238649) is ethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for ethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate is CCOC(=O)CN(CCN(CP(=O)(OCC)OCC)[C@@H]1CCCC[C@H]1N(CC(=O)OCC)CP(=O)(OCC)OCC)CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The InChIKey is NHYVQVLBFIIUNK-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H59N3O12P2/c1-8-39-28(34)21-31(22-29(35)40-9-2)19-20-32(24-46(37,42-11-4)43-12-5)26-17-15-16-18-27(26)33(23-30(36)41-10-3)25-47(38,44-13-6)45-14-7/h26-27H,8-25H2,1-7H3/t26-,27-/m1/s1.
What are the key properties of ethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate?
ethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate has a molecular weight of 715.76 g/mol, XLogP of 4.34, 26 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 101238649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).