[4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate

C45H58N3O11P — CID 137361524

About [4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate

[4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate (PubChem CID 137361524) has the molecular formula C45H58N3O11P and a molecular weight of 847.94 g/mol. Its IUPAC name is [4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 137361524
• Molecular Formula: C45H58N3O11P
• Molecular Weight: 847.94 g/mol
• Exact Mass: 847.38
• IUPAC Name: [4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate
• SMILES: CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(OCc3ccccc3)OCc3ccccc3)c2)o1)C(CC)N(C=O)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C45H58N3O11P/c1-7-10-13-22-38(39(8-2)48(31-49)56-32-55-44(52)45(4,5)6)42(50)46-30-47-43(51)41-24-23-40(59-41)35-25-36(54-9-3)27-37(26-35)60(53,57-28-33-18-14-11-15-19-33)58-29-34-20-16-12-17-21-34/h11-12,14-21,23-27,31,38-39H,7-10,13,22,28-30,32H2,1-6H3,(H,46,50)(H,47,51)
• InChIKey: UVFXOOWFVKVSTQ-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 171.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.94
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate (CID 137361524) is [4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(OCc3ccccc3)OCc3ccccc3)c2)o1)C(CC)N(C=O)OCOC(=O)C(C)(C)C.

What is the InChIKey of [4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is UVFXOOWFVKVSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N3O11P/c1-7-10-13-22-38(39(8-2)48(31-49)56-32-55-44(52)45(4,5)6)42(50)46-30-47-43(51)41-24-23-40(59-41)35-25-36(54-9-3)27-37(26-35)60(53,57-28-33-18-14-11-15-19-33)58-29-34-20-16-12-17-21-34/h11-12,14-21,23-27,31,38-39H,7-10,13,22,28-30,32H2,1-6H3,(H,46,50)(H,47,51).

What are the key properties of [4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate?

[4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 847.94 g/mol, XLogP of 8.31, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 137361524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).