1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate

C45H58N3O8P — CID 158113452

IUPAC1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
SMILESCC[C@@H](CC(=O)OC(C)OC(=O)Cc1ccc(OP(C)(=O)OCc2ccccc2)cc1)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C45H58N3O8P/c1-9-37(38-19-24-42(48(28-31(2)3)29-32(4)5)41(26-38)47-45(51)46-39-20-15-33(6)16-21-39)27-44(50)55-34(7)54-43(49)25-35-17-22-40(23-18-35)56-57(8,52)53-30-36-13-11-10-12-14-36/h10-24,26,31-32,34,37H,9,25,27-30H2,1-8H3,(H2,46,47,51)/t34?,37-,57?/m0/s1
InChIKeyJUZBVOYNWZSJPA-HZUBZVCFSA-N
MW799.95 g/mol
LogP10.73
Rot. Bonds20

About 1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate

1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate (PubChem CID 158113452) has the molecular formula C45H58N3O8P and a molecular weight of 799.95 g/mol. Its IUPAC name is 1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate.

Molecular Properties

Compound Name1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
PubChem CID158113452
Molecular FormulaC45H58N3O8P
Molecular Weight799.95 g/mol
Exact Mass799.40
IUPAC Name1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
SMILESCC[C@@H](CC(=O)OC(C)OC(=O)Cc1ccc(OP(C)(=O)OCc2ccccc2)cc1)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C45H58N3O8P/c1-9-37(38-19-24-42(48(28-31(2)3)29-32(4)5)41(26-38)47-45(51)46-39-20-15-33(6)16-21-39)27-44(50)55-34(7)54-43(49)25-35-17-22-40(23-18-35)56-57(8,52)53-30-36-13-11-10-12-14-36/h10-24,26,31-32,34,37H,9,25,27-30H2,1-8H3,(H2,46,47,51)/t34?,37-,57?/m0/s1
InChIKeyJUZBVOYNWZSJPA-HZUBZVCFSA-N
XLogP10.73
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.95
LogP ≤ 510.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
CID 138740826
4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
CID 158485066
1-[methyl-[3-[[2-(methylamino)acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate;dihydrochloride
CID 156628861
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-methylphenyl)acetate
CID 46645502
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)acetate
CID 8011333
2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetic acid
CID 158628766
3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid
CID 122587512
(3S)-3-[4-[(1R)-1-ethoxyethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146430882
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(4-acetamidophenyl)acetate
CID 8610004
3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid
CID 90458502
3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid
CID 122587341
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate?
The IUPAC name of 1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate (CID 158113452) is 1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate.
What is the SMILES notation for 1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate?
The canonical SMILES for 1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate is CC[C@@H](CC(=O)OC(C)OC(=O)Cc1ccc(OP(C)(=O)OCc2ccccc2)cc1)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of 1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate?
The InChIKey is JUZBVOYNWZSJPA-HZUBZVCFSA-N. The full InChI is InChI=1S/C45H58N3O8P/c1-9-37(38-19-24-42(48(28-31(2)3)29-32(4)5)41(26-38)47-45(51)46-39-20-15-33(6)16-21-39)27-44(50)55-34(7)54-43(49)25-35-17-22-40(23-18-35)56-57(8,52)53-30-36-13-11-10-12-14-36/h10-24,26,31-32,34,37H,9,25,27-30H2,1-8H3,(H2,46,47,51)/t34?,37-,57?/m0/s1.
What are the key properties of 1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate?
1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate has a molecular weight of 799.95 g/mol, XLogP of 10.73, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate is sourced from PubChem (CID 158113452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).