[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino]oxymethyl 2,2-dimethylpropanoate

C39H54N3O10P — CID 159417848

About [[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino]oxymethyl 2,2-dimethylpropanoate

[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino]oxymethyl 2,2-dimethylpropanoate (PubChem CID 159417848) has the molecular formula C39H54N3O10P and a molecular weight of 755.85 g/mol. Its IUPAC name is [[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 159417848
• Molecular Formula: C39H54N3O10P
• Molecular Weight: 755.85 g/mol
• Exact Mass: 755.35
• IUPAC Name: [[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino]oxymethyl 2,2-dimethylpropanoate
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(C)(=O)OCc3ccccc3)c2)o1)[C@@H](CC)N(C=O)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C39H54N3O10P/c1-8-11-13-18-32(33(9-2)42(26-43)50-27-49-38(46)39(4,5)6)36(44)40-25-41-37(45)35-20-19-34(52-35)29-21-30(48-10-3)23-31(22-29)53(7,47)51-24-28-16-14-12-15-17-28/h12,14-17,19-23,26,32-33H,8-11,13,18,24-25,27H2,1-7H3,(H,40,44)(H,41,45)/t32-,33-,53?/m1/s1
• InChIKey: LPJRZOPPTKXQCG-DKLQBPTQSA-N
• XLogP: 6.81
• TPSA: 162.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.85
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino]oxymethyl 2,2-dimethylpropanoate (CID 159417848) is [[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino]oxymethyl 2,2-dimethylpropanoate.

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

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

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

The InChIKey is LPJRZOPPTKXQCG-DKLQBPTQSA-N. The full InChI is InChI=1S/C39H54N3O10P/c1-8-11-13-18-32(33(9-2)42(26-43)50-27-49-38(46)39(4,5)6)36(44)40-25-41-37(45)35-20-19-34(52-35)29-21-30(48-10-3)23-31(22-29)53(7,47)51-24-28-16-14-12-15-17-28/h12,14-17,19-23,26,32-33H,8-11,13,18,24-25,27H2,1-7H3,(H,40,44)(H,41,45)/t32-,33-,53?/m1/s1.

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

[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 755.85 g/mol, XLogP of 6.81, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 159417848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).