tert-butyl N-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxy-3-oxoheptoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate

C32H43N2O10P — CID 58283871

IUPACtert-butyl N-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxy-3-oxoheptoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate
SMILESC=CCOP(=O)(OCCNC(=O)OC(C)(C)C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCCCO
InChIInChI=1S/C32H43N2O10P/c1-5-19-41-45(39,42-20-17-33-30(37)44-32(2,3)4)43-22-28(29(36)16-10-11-18-35)34-31(38)40-21-27-25-14-8-6-12-23(25)24-13-7-9-15-26(24)27/h5-9,12-15,27-28,35H,1,10-11,16-22H2,2-4H3,(H,33,37)(H,34,38)
InChIKeyIJGXULOWOBVQMD-UHFFFAOYSA-N
MW646.67 g/mol
LogP5.49
Rot. Bonds18

About tert-butyl N-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxy-3-oxoheptoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate

tert-butyl N-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxy-3-oxoheptoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate (PubChem CID 58283871) has the molecular formula C32H43N2O10P and a molecular weight of 646.67 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxy-3-oxoheptoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxy-3-oxoheptoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate
PubChem CID58283871
Molecular FormulaC32H43N2O10P
Molecular Weight646.67 g/mol
Exact Mass646.27
IUPAC Nametert-butyl N-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxy-3-oxoheptoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate
SMILESC=CCOP(=O)(OCCNC(=O)OC(C)(C)C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCCCO
InChIInChI=1S/C32H43N2O10P/c1-5-19-41-45(39,42-20-17-33-30(37)44-32(2,3)4)43-22-28(29(36)16-10-11-18-35)34-31(38)40-21-27-25-14-8-6-12-23(25)24-13-7-9-15-26(24)27/h5-9,12-15,27-28,35H,1,10-11,16-22H2,2-4H3,(H,33,37)(H,34,38)
InChIKeyIJGXULOWOBVQMD-UHFFFAOYSA-N
XLogP5.49
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.67
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[3-[3-[tert-butyl(diphenyl)silyl]oxypropylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;tert-butyl N-[2-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyethyl]carbamate;9H-fluoren-9-ylmethyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 158301486
[(3R)-1-[(2R)-3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate;[(3R)-1-[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy-prop-2-enoxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]decan-3-yl] dodecanoate
CID 162063538
(4-oxo-4-prop-2-enoxybutyl) 2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 153400898
prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 158278518
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
tert-butyl N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-3-oxobutyl]carbamate
CID 90987008
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid
CID 56845307

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxy-3-oxoheptoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxy-3-oxoheptoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate (CID 58283871) is tert-butyl N-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxy-3-oxoheptoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxy-3-oxoheptoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxy-3-oxoheptoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate is C=CCOP(=O)(OCCNC(=O)OC(C)(C)C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CCCCO.
What is the InChIKey of tert-butyl N-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxy-3-oxoheptoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate?
The InChIKey is IJGXULOWOBVQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N2O10P/c1-5-19-41-45(39,42-20-17-33-30(37)44-32(2,3)4)43-22-28(29(36)16-10-11-18-35)34-31(38)40-21-27-25-14-8-6-12-23(25)24-13-7-9-15-26(24)27/h5-9,12-15,27-28,35H,1,10-11,16-22H2,2-4H3,(H,33,37)(H,34,38).
What are the key properties of tert-butyl N-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxy-3-oxoheptoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate?
tert-butyl N-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxy-3-oxoheptoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate has a molecular weight of 646.67 g/mol, XLogP of 5.49, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-hydroxy-3-oxoheptoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate is sourced from PubChem (CID 58283871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).