4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate

C35H54N3O8P — CID 158485066

IUPAC4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
SMILESCC[C@@H](CC(=O)OCOC(=O)OCCCCOP(C)(C)=O)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C35H54N3O8P/c1-9-28(21-33(39)44-24-45-35(41)43-18-10-11-19-46-47(7,8)42)29-14-17-32(38(22-25(2)3)23-26(4)5)31(20-29)37-34(40)36-30-15-12-27(6)13-16-30/h12-17,20,25-26,28H,9-11,18-19,21-24H2,1-8H3,(H2,36,37,40)/t28-/m0/s1
InChIKeyBPXUPMJEKPOPFQ-NDEPHWFRSA-N
MW675.80 g/mol
LogP8.63
Rot. Bonds19

About 4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate

4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate (PubChem CID 158485066) has the molecular formula C35H54N3O8P and a molecular weight of 675.80 g/mol. Its IUPAC name is 4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate.

Molecular Properties

Compound Name4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
PubChem CID158485066
Molecular FormulaC35H54N3O8P
Molecular Weight675.80 g/mol
Exact Mass675.36
IUPAC Name4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
SMILESCC[C@@H](CC(=O)OCOC(=O)OCCCCOP(C)(C)=O)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C35H54N3O8P/c1-9-28(21-33(39)44-24-45-35(41)43-18-10-11-19-46-47(7,8)42)29-14-17-32(38(22-25(2)3)23-26(4)5)31(20-29)37-34(40)36-30-15-12-27(6)13-16-30/h12-17,20,25-26,28H,9-11,18-19,21-24H2,1-8H3,(H2,36,37,40)/t28-/m0/s1
InChIKeyBPXUPMJEKPOPFQ-NDEPHWFRSA-N
XLogP8.63
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.80
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1-[2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetyl]oxyethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
CID 158113452
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
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
methyl 3-[3-[(4-methylphenyl)carbamoylamino]-4-[(3R)-3-propan-2-ylmorpholin-4-yl]phenyl]pentanoate
CID 122587519
3-[4-[bis(2-methylpropyl)amino]-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]butanoic acid
CID 90458502
3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586599
1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea
CID 144800454
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
(3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146422177

Frequently Asked Questions

What is the IUPAC name of 4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate?
The IUPAC name of 4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate (CID 158485066) is 4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate.
What is the SMILES notation for 4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate?
The canonical SMILES for 4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate is CC[C@@H](CC(=O)OCOC(=O)OCCCCOP(C)(C)=O)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of 4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate?
The InChIKey is BPXUPMJEKPOPFQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H54N3O8P/c1-9-28(21-33(39)44-24-45-35(41)43-18-10-11-19-46-47(7,8)42)29-14-17-32(38(22-25(2)3)23-26(4)5)31(20-29)37-34(40)36-30-15-12-27(6)13-16-30/h12-17,20,25-26,28H,9-11,18-19,21-24H2,1-8H3,(H2,36,37,40)/t28-/m0/s1.
What are the key properties of 4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate?
4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate has a molecular weight of 675.80 g/mol, XLogP of 8.63, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethylphosphoryloxybutoxycarbonyloxymethyl (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate is sourced from PubChem (CID 158485066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).