bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium

C68H86N8O17P+ — CID 146176548

About bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium

bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium (PubChem CID 146176548) has the molecular formula C68H86N8O17P+ and a molecular weight of 1318.45 g/mol. Its IUPAC name is bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium.

Molecular Properties

• Compound Name: bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium
• PubChem CID: 146176548
• Molecular Formula: C68H86N8O17P+
• Molecular Weight: 1318.45 g/mol
• Exact Mass: 1317.58
• IUPAC Name: bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCO[P+](=O)OCNC(=O)c3cc(OCC)cc(-c4ccc(C(=O)NCNC(=O)[C@H](CCCCC)[C@@H](CC)N(C=O)OCc5ccccc5)o4)c3)c2)o1)[C@@H](CC)N(C=O)OCc1ccccc1
• InChI: InChI=1S/C68H85N8O17P/c1-7-13-17-27-55(57(9-3)75(45-77)88-39-47-23-19-15-20-24-47)65(81)69-41-71-67(83)61-31-29-59(92-61)49-33-51(37-53(35-49)86-11-5)63(79)73-43-90-94(85)91-44-74-64(80)52-34-50(36-54(38-52)87-12-6)60-30-32-62(93-60)68(84)72-42-70-66(82)56(28-18-14-8-2)58(10-4)76(46-78)89-40-48-25-21-16-22-26-48/h15-16,19-26,29-38,45-46,55-58H,7-14,17-18,27-28,39-44H2,1-6H3,(H5-,69,70,71,72,73,74,79,80,81,82,83,84)/p+1/t55-,56-,57-,58-/m1/s1
• InChIKey: LDLPVKNTMDQXCC-YBJJJAAASA-O
• XLogP: 10.51
• TPSA: 313.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 44
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1318.45
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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 bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium?

The IUPAC name of bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium (CID 146176548) is bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium.

What is the SMILES notation for bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium?

The canonical SMILES for bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCO[P+](=O)OCNC(=O)c3cc(OCC)cc(-c4ccc(C(=O)NCNC(=O)[C@H](CCCCC)[C@@H](CC)N(C=O)OCc5ccccc5)o4)c3)c2)o1)[C@@H](CC)N(C=O)OCc1ccccc1.

What is the InChIKey of bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium?

The InChIKey is LDLPVKNTMDQXCC-YBJJJAAASA-O. The full InChI is InChI=1S/C68H85N8O17P/c1-7-13-17-27-55(57(9-3)75(45-77)88-39-47-23-19-15-20-24-47)65(81)69-41-71-67(83)61-31-29-59(92-61)49-33-51(37-53(35-49)86-11-5)63(79)73-43-90-94(85)91-44-74-64(80)52-34-50(36-54(38-52)87-12-6)60-30-32-62(93-60)68(84)72-42-70-66(82)56(28-18-14-8-2)58(10-4)76(46-78)89-40-48-25-21-16-22-26-48/h15-16,19-26,29-38,45-46,55-58H,7-14,17-18,27-28,39-44H2,1-6H3,(H5-,69,70,71,72,73,74,79,80,81,82,83,84)/p+1/t55-,56-,57-,58-/m1/s1.

What are the key properties of bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium?

bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium has a molecular weight of 1318.45 g/mol, XLogP of 10.51, 44 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy]-oxophosphanium is sourced from PubChem (CID 146176548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).