benzyl N-[[methoxy-[1-(tritylamino)ethyl]phosphoryl]-phenylmethyl]carbamate

C37H37N2O4P — CID 11975938

IUPACbenzyl N-[[methoxy-[1-(tritylamino)ethyl]phosphoryl]-phenylmethyl]carbamate
SMILESCOP(=O)(C(C)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C37H37N2O4P/c1-29(39-37(32-22-12-5-13-23-32,33-24-14-6-15-25-33)34-26-16-7-17-27-34)44(41,42-2)35(31-20-10-4-11-21-31)38-36(40)43-28-30-18-8-3-9-19-30/h3-27,29,35,39H,28H2,1-2H3,(H,38,40)
InChIKeyFTUVKKCNYFYEQJ-UHFFFAOYSA-N
MW604.69 g/mol
LogP8.46
Rot. Bonds12

About benzyl N-[[methoxy-[1-(tritylamino)ethyl]phosphoryl]-phenylmethyl]carbamate

benzyl N-[[methoxy-[1-(tritylamino)ethyl]phosphoryl]-phenylmethyl]carbamate (PubChem CID 11975938) has the molecular formula C37H37N2O4P and a molecular weight of 604.69 g/mol. Its IUPAC name is benzyl N-[[methoxy-[1-(tritylamino)ethyl]phosphoryl]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[methoxy-[1-(tritylamino)ethyl]phosphoryl]-phenylmethyl]carbamate
PubChem CID11975938
Molecular FormulaC37H37N2O4P
Molecular Weight604.69 g/mol
Exact Mass604.25
IUPAC Namebenzyl N-[[methoxy-[1-(tritylamino)ethyl]phosphoryl]-phenylmethyl]carbamate
SMILESCOP(=O)(C(C)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C37H37N2O4P/c1-29(39-37(32-22-12-5-13-23-32,33-24-14-6-15-25-33)34-26-16-7-17-27-34)44(41,42-2)35(31-20-10-4-11-21-31)38-36(40)43-28-30-18-8-3-9-19-30/h3-27,29,35,39H,28H2,1-2H3,(H,38,40)
InChIKeyFTUVKKCNYFYEQJ-UHFFFAOYSA-N
XLogP8.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[[methoxy-[(tritylamino)methyl]phosphoryl]-phenylmethyl]carbamate
CID 11975937
benzyl N-[[methoxy(methyl)phosphoryl]-phenylmethyl]carbamate
CID 134104684
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004
benzyl N-[dimethoxyphosphoryl-(3-methylphenyl)methyl]carbamate
CID 172774229
benzyl N-[phenyl-[phenyl(phenylmethoxy)phosphoryl]methyl]carbamate
CID 15183613
methyl 2,2,3-triphenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 73441193
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
benzyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-dimethoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 54326340
methoxy-[2,2,2-trifluoro-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 11824259
benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 18667067
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[methoxy-[1-(tritylamino)ethyl]phosphoryl]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[[methoxy-[1-(tritylamino)ethyl]phosphoryl]-phenylmethyl]carbamate (CID 11975938) is benzyl N-[[methoxy-[1-(tritylamino)ethyl]phosphoryl]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[[methoxy-[1-(tritylamino)ethyl]phosphoryl]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[[methoxy-[1-(tritylamino)ethyl]phosphoryl]-phenylmethyl]carbamate is COP(=O)(C(C)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[[methoxy-[1-(tritylamino)ethyl]phosphoryl]-phenylmethyl]carbamate?
The InChIKey is FTUVKKCNYFYEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N2O4P/c1-29(39-37(32-22-12-5-13-23-32,33-24-14-6-15-25-33)34-26-16-7-17-27-34)44(41,42-2)35(31-20-10-4-11-21-31)38-36(40)43-28-30-18-8-3-9-19-30/h3-27,29,35,39H,28H2,1-2H3,(H,38,40).
What are the key properties of benzyl N-[[methoxy-[1-(tritylamino)ethyl]phosphoryl]-phenylmethyl]carbamate?
benzyl N-[[methoxy-[1-(tritylamino)ethyl]phosphoryl]-phenylmethyl]carbamate has a molecular weight of 604.69 g/mol, XLogP of 8.46, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[methoxy-[1-(tritylamino)ethyl]phosphoryl]-phenylmethyl]carbamate is sourced from PubChem (CID 11975938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).