azane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid

C36H51N6O11P — CID 155534543

IUPACazane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N2CCCC2=O)cc1.N.N
InChIInChI=1S/C36H45N4O11P.2H3N/c1-4-7-8-10-29(30(5-2)40(23-41)51-36(45)24-12-14-26(15-13-24)39-18-9-11-33(39)42)34(43)37-22-38-35(44)32-17-16-31(50-32)25-19-27(49-6-3)21-28(20-25)52(46,47)48;;/h12-17,19-21,23,29-30H,4-11,18,22H2,1-3H3,(H,37,43)(H,38,44)(H2,46,47,48);2*1H3/t29-,30-;;/m1../s1
InChIKeyGLJDTBWTGCUABL-SEILFYAJSA-N
MW774.81 g/mol
LogP4.61
Rot. Bonds19

About azane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid

azane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid (PubChem CID 155534543) has the molecular formula C36H51N6O11P and a molecular weight of 774.81 g/mol. Its IUPAC name is azane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid.

Molecular Properties

Compound Nameazane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
PubChem CID155534543
Molecular FormulaC36H51N6O11P
Molecular Weight774.81 g/mol
Exact Mass774.34
IUPAC Nameazane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N2CCCC2=O)cc1.N.N
InChIInChI=1S/C36H45N4O11P.2H3N/c1-4-7-8-10-29(30(5-2)40(23-41)51-36(45)24-12-14-26(15-13-24)39-18-9-11-33(39)42)34(43)37-22-38-35(44)32-17-16-31(50-32)25-19-27(49-6-3)21-28(20-25)52(46,47)48;;/h12-17,19-21,23,29-30H,4-11,18,22H2,1-3H3,(H,37,43)(H,38,44)(H2,46,47,48);2*1H3/t29-,30-;;/m1../s1
InChIKeyGLJDTBWTGCUABL-SEILFYAJSA-N
XLogP4.61
TPSA275.02 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.81
LogP ≤ 54.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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'}

Analyze azane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid with MolForge

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Related Compounds

[3-ethoxy-5-[5-[[2-[1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
CID 137361430
[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-pyrrolidin-1-ylbenzoate
CID 147267048
[3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
CID 137361576
[3-ethoxy-5-[5-[[2-[1-[formyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
CID 137360873
[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 157393463
[[4-[5-[[2-[1-[benzoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]methylphosphonic acid
CID 137361436
5-(3-dimethoxyphosphoryl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(hydroxy)amino]propyl]octanoyl]amino]methyl]furan-2-carboxamide
CID 146199638
[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-(dimethylcarbamoyloxy)benzoate
CID 158636305
5-(3-acetyl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 144883801
5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 146176555
3-(2-amino-2-oxoethoxy)-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoic acid
CID 123999055
2-[[3-ethoxy-5-[5-[[2-[1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]acetic acid
CID 123298776

Frequently Asked Questions

What is the IUPAC name of azane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?
The IUPAC name of azane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid (CID 155534543) is azane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid.
What is the SMILES notation for azane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?
The canonical SMILES for azane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N2CCCC2=O)cc1.N.N.
What is the InChIKey of azane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?
The InChIKey is GLJDTBWTGCUABL-SEILFYAJSA-N. The full InChI is InChI=1S/C36H45N4O11P.2H3N/c1-4-7-8-10-29(30(5-2)40(23-41)51-36(45)24-12-14-26(15-13-24)39-18-9-11-33(39)42)34(43)37-22-38-35(44)32-17-16-31(50-32)25-19-27(49-6-3)21-28(20-25)52(46,47)48;;/h12-17,19-21,23,29-30H,4-11,18,22H2,1-3H3,(H,37,43)(H,38,44)(H2,46,47,48);2*1H3/t29-,30-;;/m1../s1.
What are the key properties of azane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid?
azane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid has a molecular weight of 774.81 g/mol, XLogP of 4.61, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid is sourced from PubChem (CID 155534543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).