bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate

C42H54N3O7P — CID 138740826

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

bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate (PubChem CID 138740826) has the molecular formula C42H54N3O7P and a molecular weight of 743.88 g/mol. Its IUPAC name is bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate.

Molecular Properties

• Compound Name: bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
• PubChem CID: 138740826
• Molecular Formula: C42H54N3O7P
• Molecular Weight: 743.88 g/mol
• Exact Mass: 743.37
• IUPAC Name: bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate
• SMILES: CCC(CC(=O)OCOP(=O)(OCc1ccccc1)OCc1ccccc1)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(C)cc2)c1
• InChI: InChI=1S/C42H54N3O7P/c1-7-36(25-41(46)49-30-52-53(48,50-28-34-14-10-8-11-15-34)51-29-35-16-12-9-13-17-35)37-20-23-40(45(26-31(2)3)27-32(4)5)39(24-37)44-42(47)43-38-21-18-33(6)19-22-38/h8-24,31-32,36H,7,25-30H2,1-6H3,(H2,43,44,47)
• InChIKey: GEJSXTIWCCEWDI-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.88
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate?

The IUPAC name of bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate (CID 138740826) is bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate.

What is the SMILES notation for bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate?

The canonical SMILES for bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate is CCC(CC(=O)OCOP(=O)(OCc1ccccc1)OCc1ccccc1)c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(C)cc2)c1.

What is the InChIKey of bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate?

The InChIKey is GEJSXTIWCCEWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N3O7P/c1-7-36(25-41(46)49-30-52-53(48,50-28-34-14-10-8-11-15-34)51-29-35-16-12-9-13-17-35)37-20-23-40(45(26-31(2)3)27-32(4)5)39(24-37)44-42(47)43-38-21-18-33(6)19-22-38/h8-24,31-32,36H,7,25-30H2,1-6H3,(H2,43,44,47).

What are the key properties of bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate?

bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate has a molecular weight of 743.88 g/mol, XLogP of 10.70, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(phenylmethoxy)phosphoryloxymethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoate is sourced from PubChem (CID 138740826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).