[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate

C35H52N3O14P — CID 145228246

IUPAC[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)c2)o1)C(CC)N(O)C=O
InChIInChI=1S/C35H52N3O14P/c1-8-11-12-13-28(29(9-2)38(44)20-39)32(40)36-19-37-33(41)31-15-14-30(52-31)25-16-26(45-10-3)18-27(17-25)53(48-21-46-34(42)50-23(4)5)49-22-47-35(43)51-24(6)7/h14-18,20,23-24,28-29,44H,8-13,19,21-22H2,1-7H3,(H,36,40)(H,37,41)
InChIKeyAJMMJWHSEMIVMH-UHFFFAOYSA-N
MW769.78 g/mol
LogP5.98
Rot. Bonds24

About [[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate

[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate (PubChem CID 145228246) has the molecular formula C35H52N3O14P and a molecular weight of 769.78 g/mol. Its IUPAC name is [[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate
PubChem CID145228246
Molecular FormulaC35H52N3O14P
Molecular Weight769.78 g/mol
Exact Mass769.32
IUPAC Name[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)c2)o1)C(CC)N(O)C=O
InChIInChI=1S/C35H52N3O14P/c1-8-11-12-13-28(29(9-2)38(44)20-39)32(40)36-19-37-33(41)31-15-14-30(52-31)25-16-26(45-10-3)18-27(17-25)53(48-21-46-34(42)50-23(4)5)49-22-47-35(43)51-24(6)7/h14-18,20,23-24,28-29,44H,8-13,19,21-22H2,1-7H3,(H,36,40)(H,37,41)
InChIKeyAJMMJWHSEMIVMH-UHFFFAOYSA-N
XLogP5.98
TPSA210.63 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.78
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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

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Related Compounds

5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide
CID 146199638
[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(2-methylpropanoyloxymethoxy)phosphinic acid
CID 137361478
2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid
CID 123298776
methyl 2-[[3-ethoxy-5-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetate
CID 122698923
5-[3-ethoxy-5-[4-hydroxy-3,3-bis(hydroxymethyl)butanoyl]phenyl]-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 147163296
3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 123999055
ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate
CID 122699098
methyl 2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-6-hydroxybenzoate
CID 122699110
2-[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]acetic acid
CID 118225987
3-ethoxy-2-fluoro-5-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118230906
4-[5-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 118225746
[3-ethoxy-5-[5-[[2-[1-[formyl(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid
CID 145228018

Frequently Asked Questions

What is the IUPAC name of [[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate (CID 145228246) is [[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)c2)o1)C(CC)N(O)C=O.
What is the InChIKey of [[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate?
The InChIKey is AJMMJWHSEMIVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N3O14P/c1-8-11-12-13-28(29(9-2)38(44)20-39)32(40)36-19-37-33(41)31-15-14-30(52-31)25-16-26(45-10-3)18-27(17-25)53(48-21-46-34(42)50-23(4)5)49-22-47-35(43)51-24(6)7/h14-18,20,23-24,28-29,44H,8-13,19,21-22H2,1-7H3,(H,36,40)(H,37,41).
What are the key properties of [[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate?
[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate has a molecular weight of 769.78 g/mol, XLogP of 5.98, 24 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 145228246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).