benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate

C43H51N6O11P — CID 135541893

IUPACbenzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate
SMILESCC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C43H51N6O11P/c1-28(50)44-32-18-22-35(23-19-32)59-61(55,60-36-24-20-33(21-25-36)45-29(2)51)37(47-39(52)56-27-31-12-10-9-11-13-31)26-30-14-16-34(17-15-30)46-38(48-40(53)57-42(3,4)5)49-41(54)58-43(6,7)8/h9-25,37H,26-27H2,1-8H3,(H,44,50)(H,45,51)(H,47,52)(H2,46,48,49,53,54)
InChIKeyOFNJPRDIJLBKSD-UHFFFAOYSA-N
MW858.89 g/mol
LogP8.79
Rot. Bonds13

About benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate

benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate (PubChem CID 135541893) has the molecular formula C43H51N6O11P and a molecular weight of 858.89 g/mol. Its IUPAC name is benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate
PubChem CID135541893
Molecular FormulaC43H51N6O11P
Molecular Weight858.89 g/mol
Exact Mass858.34
IUPAC Namebenzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate
SMILESCC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C43H51N6O11P/c1-28(50)44-32-18-22-35(23-19-32)59-61(55,60-36-24-20-33(21-25-36)45-29(2)51)37(47-39(52)56-27-31-12-10-9-11-13-31)26-30-14-16-34(17-15-30)46-38(48-40(53)57-42(3,4)5)49-41(54)58-43(6,7)8/h9-25,37H,26-27H2,1-8H3,(H,44,50)(H,45,51)(H,47,52)(H2,46,48,49,53,54)
InChIKeyOFNJPRDIJLBKSD-UHFFFAOYSA-N
XLogP8.79
TPSA221.08 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.89
LogP ≤ 58.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride
CID 165437259
benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 16718808
tert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate
CID 24748793
benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
CID 155541554
benzyl N-[2-(4-hydroxyphenyl)-1-[methoxy(phenoxy)phosphoryl]ethyl]carbamate
CID 155539004
(2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 155537767
[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 135404284
[4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 135480420
tert-butyl N-[N'-[4-[2-diphenoxyphosphoryl-2-[[(2S)-2-[[(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoyl]amino]ethyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135541887
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate
CID 53320000
tert-butyl N-[N'-[4-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 170781635

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate?
The IUPAC name of benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate (CID 135541893) is benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate?
The canonical SMILES for benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate is CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate?
The InChIKey is OFNJPRDIJLBKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N6O11P/c1-28(50)44-32-18-22-35(23-19-32)59-61(55,60-36-24-20-33(21-25-36)45-29(2)51)37(47-39(52)56-27-31-12-10-9-11-13-31)26-30-14-16-34(17-15-30)46-38(48-40(53)57-42(3,4)5)49-41(54)58-43(6,7)8/h9-25,37H,26-27H2,1-8H3,(H,44,50)(H,45,51)(H,47,52)(H2,46,48,49,53,54).
What are the key properties of benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate?
benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate has a molecular weight of 858.89 g/mol, XLogP of 8.79, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate is sourced from PubChem (CID 135541893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).