[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-(dimethylcarbamoyloxy)benzoate

C43H53N4O11P — CID 158636305

IUPAC[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-(dimethylcarbamoyloxy)benzoate
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(C)(=O)OCc3ccccc3)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1OC(=O)N(C)C
InChIInChI=1S/C43H53N4O11P/c1-7-10-12-19-34(36(8-2)47(29-48)58-42(51)35-20-15-16-21-38(35)57-43(52)46(4)5)40(49)44-28-45-41(50)39-23-22-37(56-39)31-24-32(54-9-3)26-33(25-31)59(6,53)55-27-30-17-13-11-14-18-30/h11,13-18,20-26,29,34,36H,7-10,12,19,27-28H2,1-6H3,(H,44,49)(H,45,50)/t34-,36-,59?/m1/s1
InChIKeyHZUUJGVNYRYWDC-GKYKGFHLSA-N
MW832.89 g/mol
LogP7.16
Rot. Bonds22

About [[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-(dimethylcarbamoyloxy)benzoate

[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-(dimethylcarbamoyloxy)benzoate (PubChem CID 158636305) has the molecular formula C43H53N4O11P and a molecular weight of 832.89 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-(dimethylcarbamoyloxy)benzoate.

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-(dimethylcarbamoyloxy)benzoate
PubChem CID158636305
Molecular FormulaC43H53N4O11P
Molecular Weight832.89 g/mol
Exact Mass832.34
IUPAC Name[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-(dimethylcarbamoyloxy)benzoate
SMILESCCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(C)(=O)OCc3ccccc3)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1OC(=O)N(C)C
InChIInChI=1S/C43H53N4O11P/c1-7-10-12-19-34(36(8-2)47(29-48)58-42(51)35-20-15-16-21-38(35)57-43(52)46(4)5)40(49)44-28-45-41(50)39-23-22-37(56-39)31-24-32(54-9-3)26-33(25-31)59(6,53)55-27-30-17-13-11-14-18-30/h11,13-18,20-26,29,34,36H,7-10,12,19,27-28H2,1-6H3,(H,44,49)(H,45,50)/t34-,36-,59?/m1/s1
InChIKeyHZUUJGVNYRYWDC-GKYKGFHLSA-N
XLogP7.16
TPSA183.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.89
LogP ≤ 57.16
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-(dimethylcarbamoyloxy)benzoate with MolForge

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Related Compounds

[[(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
[[(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]oxymethyl 2,2-dimethylpropanoate
CID 159417848
5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 122699085
[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
5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 146176555
dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[[2-(dimethylcarbamoyloxy)benzoyl]oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
CID 137361540
[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-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(nonanoyloxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphonic acid
CID 137361239
[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(methoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]phenyl]phosphinous acid
CID 145228018

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-(dimethylcarbamoyloxy)benzoate?
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-(dimethylcarbamoyloxy)benzoate (CID 158636305) is [[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-(dimethylcarbamoyloxy)benzoate.
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-(dimethylcarbamoyloxy)benzoate?
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-(dimethylcarbamoyloxy)benzoate is CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(C)(=O)OCc3ccccc3)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1OC(=O)N(C)C.
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-(dimethylcarbamoyloxy)benzoate?
The InChIKey is HZUUJGVNYRYWDC-GKYKGFHLSA-N. The full InChI is InChI=1S/C43H53N4O11P/c1-7-10-12-19-34(36(8-2)47(29-48)58-42(51)35-20-15-16-21-38(35)57-43(52)46(4)5)40(49)44-28-45-41(50)39-23-22-37(56-39)31-24-32(54-9-3)26-33(25-31)59(6,53)55-27-30-17-13-11-14-18-30/h11,13-18,20-26,29,34,36H,7-10,12,19,27-28H2,1-6H3,(H,44,49)(H,45,50)/t34-,36-,59?/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-(dimethylcarbamoyloxy)benzoate?
[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 2-(dimethylcarbamoyloxy)benzoate has a molecular weight of 832.89 g/mol, XLogP of 7.16, 22 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-(dimethylcarbamoyloxy)benzoate is sourced from PubChem (CID 158636305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).