[[(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

C42H50N3O11P — CID 157393463

IUPAC[[(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
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(C)(=O)OCc3ccccc3)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C42H50N3O11P/c1-5-8-10-15-34(35(6-2)45(28-46)56-42(49)30-16-17-37-39(24-30)53-21-20-52-37)40(47)43-27-44-41(48)38-19-18-36(55-38)31-22-32(51-7-3)25-33(23-31)57(4,50)54-26-29-13-11-9-12-14-29/h9,11-14,16-19,22-25,28,34-35H,5-8,10,15,20-21,26-27H2,1-4H3,(H,43,47)(H,44,48)/t34?,35-,57?/m1/s1
InChIKeyBMHGCODKJBVVQP-GSRPWNMOSA-N
MW803.85 g/mol
LogP6.88
Rot. Bonds21

About [[(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

[[(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 (PubChem CID 157393463) has the molecular formula C42H50N3O11P and a molecular weight of 803.85 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID157393463
Molecular FormulaC42H50N3O11P
Molecular Weight803.85 g/mol
Exact Mass803.32
IUPAC Name[[(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
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(C)(=O)OCc3ccccc3)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C42H50N3O11P/c1-5-8-10-15-34(35(6-2)45(28-46)56-42(49)30-16-17-37-39(24-30)53-21-20-52-37)40(47)43-27-44-41(48)38-19-18-36(55-38)31-22-32(51-7-3)25-33(23-31)57(4,50)54-26-29-13-11-9-12-14-29/h9,11-14,16-19,22-25,28,34-35H,5-8,10,15,20-21,26-27H2,1-4H3,(H,43,47)(H,44,48)/t34?,35-,57?/m1/s1
InChIKeyBMHGCODKJBVVQP-GSRPWNMOSA-N
XLogP6.88
TPSA171.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.85
LogP ≤ 56.88
H-Bond Donors ≤ 52
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 [[(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(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
[[(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
[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino]oxymethyl 2,2-dimethylpropanoate
CID 159417848
5-(3-acetyl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 144883801
[3-ethoxy-5-[5-[[2-[1-[formyl-(3-pyrrolidin-1-ylbenzoyl)oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
CID 137361430
[4-[[[5-[3-bis(phenylmethoxy)phosphoryl-5-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl-formylamino]oxymethyl 2,2-dimethylpropanoate
CID 137361524
5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 146176555
[3-ethoxy-5-[5-[[2-[1-[formyl(nonanoyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
CID 137361239
[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
2-[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]ethyl-trimethylazanium
CID 154502133
[3-ethoxy-5-[5-[[2-[1-[(2-fluoro-6-methylbenzoyl)oxy-formylamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
CID 137361576
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

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(C)(=O)OCc3ccccc3)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [[(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?
The InChIKey is BMHGCODKJBVVQP-GSRPWNMOSA-N. The full InChI is InChI=1S/C42H50N3O11P/c1-5-8-10-15-34(35(6-2)45(28-46)56-42(49)30-16-17-37-39(24-30)53-21-20-52-37)40(47)43-27-44-41(48)38-19-18-36(55-38)31-22-32(51-7-3)25-33(23-31)57(4,50)54-26-29-13-11-9-12-14-29/h9,11-14,16-19,22-25,28,34-35H,5-8,10,15,20-21,26-27H2,1-4H3,(H,43,47)(H,44,48)/t34?,35-,57?/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 803.85 g/mol, XLogP of 6.88, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 157393463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).