[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid

C36H48N3O11P — CID 137361320

IUPAC[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C(C)C
InChIInChI=1S/C36H48N3O11P/c1-7-10-11-12-29(31(8-2)39(22-40)50-36(43)28-14-13-25(47-6)20-30(28)23(4)5)34(41)37-21-38-35(42)33-16-15-32(49-33)24-17-26(48-9-3)19-27(18-24)51(44,45)46/h13-20,22-23,29,31H,7-12,21H2,1-6H3,(H,37,41)(H,38,42)(H2,44,45,46)/t29?,31-/m1/s1
InChIKeyRFHGAZLSDXEWHE-ZGVDRVBQSA-N
MW729.76 g/mol
LogP5.29
Rot. Bonds20

About [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid

[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid (PubChem CID 137361320) has the molecular formula C36H48N3O11P and a molecular weight of 729.76 g/mol. Its IUPAC name is [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
PubChem CID137361320
Molecular FormulaC36H48N3O11P
Molecular Weight729.76 g/mol
Exact Mass729.30
IUPAC Name[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C(C)C
InChIInChI=1S/C36H48N3O11P/c1-7-10-11-12-29(31(8-2)39(22-40)50-36(43)28-14-13-25(47-6)20-30(28)23(4)5)34(41)37-21-38-35(42)33-16-15-32(49-33)24-17-26(48-9-3)19-27(18-24)51(44,45)46/h13-20,22-23,29,31H,7-12,21H2,1-6H3,(H,37,41)(H,38,42)(H2,44,45,46)/t29?,31-/m1/s1
InChIKeyRFHGAZLSDXEWHE-ZGVDRVBQSA-N
XLogP5.29
TPSA193.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.76
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?
The IUPAC name of [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid (CID 137361320) is [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid.
What is the SMILES notation for [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?
The canonical SMILES for [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1C(C)C.
What is the InChIKey of [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?
The InChIKey is RFHGAZLSDXEWHE-ZGVDRVBQSA-N. The full InChI is InChI=1S/C36H48N3O11P/c1-7-10-11-12-29(31(8-2)39(22-40)50-36(43)28-14-13-25(47-6)20-30(28)23(4)5)34(41)37-21-38-35(42)33-16-15-32(49-33)24-17-26(48-9-3)19-27(18-24)51(44,45)46/h13-20,22-23,29,31H,7-12,21H2,1-6H3,(H,37,41)(H,38,42)(H2,44,45,46)/t29?,31-/m1/s1.
What are the key properties of [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?
[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid has a molecular weight of 729.76 g/mol, XLogP of 5.29, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-5-[5-[[2-[(1R)-1-[formyl-(4-methoxy-2-propan-2-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid is sourced from PubChem (CID 137361320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).