tert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

C23H31N3O11P2 — CID 163798566

IUPACtert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)NCCOP(=O)(O)OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C23H31N3O11P2/c1-23(2,3)34-22(29)26-17-21(28)25-16-20(27)24-14-15-33-38(30,31)37-39(32,35-18-10-6-4-7-11-18)36-19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)
InChIKeyNCYNMAKPYXZWHD-UHFFFAOYSA-N
MW587.46 g/mol
LogP3.14
Rot. Bonds14

About tert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 163798566) has the molecular formula C23H31N3O11P2 and a molecular weight of 587.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID163798566
Molecular FormulaC23H31N3O11P2
Molecular Weight587.46 g/mol
Exact Mass587.14
IUPAC Nametert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)NCCOP(=O)(O)OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C23H31N3O11P2/c1-23(2,3)34-22(29)26-17-21(28)25-16-20(27)24-14-15-33-38(30,31)37-39(32,35-18-10-6-4-7-11-18)36-19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)
InChIKeyNCYNMAKPYXZWHD-UHFFFAOYSA-N
XLogP3.14
TPSA187.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.46
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[(E)-2-diphenoxyphosphoryloxyprop-1-enoxy]ethyl]carbamate
CID 121274883
tert-butyl N-[2-[3-[[2-(2-methoxyphenoxy)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918782
tert-butyl N-[2-[3-[[2-(2-ethoxyphenoxy)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918727
tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918701
tert-butyl N-[2-[3-[[2-(2-fluorophenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918808
[2-formyloxy-3-[hydroxy-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]phosphoryl]oxypropyl] formate
CID 89383220
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537173
tert-butyl N-[2-[2-[(2-chlorobenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537111
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
tert-butyl N-[2-[2-[[2-(2-methoxyphenyl)acetyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 108916244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 163798566) is tert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCCOP(=O)(O)OP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is NCYNMAKPYXZWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O11P2/c1-23(2,3)34-22(29)26-17-21(28)25-16-20(27)24-14-15-33-38(30,31)37-39(32,35-18-10-6-4-7-11-18)36-19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31).
What are the key properties of tert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 587.46 g/mol, XLogP of 3.14, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[2-[diphenoxyphosphoryloxy(hydroxy)phosphoryl]oxyethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 163798566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).