bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate

C47H60N4O15 — CID 145228059

About bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate

bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate (PubChem CID 145228059) has the molecular formula C47H60N4O15 and a molecular weight of 921.01 g/mol. Its IUPAC name is bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate.

Molecular Properties

• Compound Name: bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate
• PubChem CID: 145228059
• Molecular Formula: C47H60N4O15
• Molecular Weight: 921.01 g/mol
• Exact Mass: 920.41
• IUPAC Name: bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate
• SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)/N=C(\CC(=O)OCOC(=O)C(C)C)C(=O)OCOC(=O)C(C)C)c(OCC)c2)o1)[C@@H](CC)N(C=O)OCc1ccccc1
• InChI: InChI=1S/C47H60N4O15/c1-8-11-13-18-34(37(9-2)51(27-52)65-25-32-16-14-12-15-17-32)42(54)48-26-49-44(56)39-22-21-38(66-39)33-19-20-35(40(23-33)60-10-3)43(55)50-36(47(59)64-29-63-46(58)31(6)7)24-41(53)61-28-62-45(57)30(4)5/h12,14-17,19-23,27,30-31,34,37H,8-11,13,18,24-26,28-29H2,1-7H3,(H,48,54)(H,49,56)/b50-36+/t34-,37-/m1/s1
• InChIKey: XJCODLBNSQURCO-ASDHOXRMSA-N
• XLogP: 6.09
• TPSA: 244.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.01
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate?

The IUPAC name of bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate (CID 145228059) is bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate.

What is the SMILES notation for bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate?

The canonical SMILES for bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)/N=C(\CC(=O)OCOC(=O)C(C)C)C(=O)OCOC(=O)C(C)C)c(OCC)c2)o1)[C@@H](CC)N(C=O)OCc1ccccc1.

What is the InChIKey of bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate?

The InChIKey is XJCODLBNSQURCO-ASDHOXRMSA-N. The full InChI is InChI=1S/C47H60N4O15/c1-8-11-13-18-34(37(9-2)51(27-52)65-25-32-16-14-12-15-17-32)42(54)48-26-49-44(56)39-22-21-38(66-39)33-19-20-35(40(23-33)60-10-3)43(55)50-36(47(59)64-29-63-46(58)31(6)7)24-41(53)61-28-62-45(57)30(4)5/h12,14-17,19-23,27,30-31,34,37H,8-11,13,18,24-26,28-29H2,1-7H3,(H,48,54)(H,49,56)/b50-36+/t34-,37-/m1/s1.

What are the key properties of bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate?

bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate has a molecular weight of 921.01 g/mol, XLogP of 6.09, 28 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-methylpropanoyloxymethyl) 2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]iminobutanedioate is sourced from PubChem (CID 145228059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).