[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-pyrrolidin-1-ylbenzoate

C44H55N4O9P — CID 147267048

IUPAC[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-pyrrolidin-1-ylbenzoate
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)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C44H55N4O9P/c1-5-8-10-17-38(39(6-2)48(31-49)57-44(52)33-18-20-35(21-19-33)47-24-13-14-25-47)42(50)45-30-46-43(51)41-23-22-40(56-41)34-26-36(54-7-3)28-37(27-34)58(4,53)55-29-32-15-11-9-12-16-32/h9,11-12,15-16,18-23,26-28,31,38-39H,5-8,10,13-14,17,24-25,29-30H2,1-4H3,(H,45,50)(H,46,51)/t38-,39-,58?/m1/s1
InChIKeyCPRRPEKDFDFDGD-FZXKKADWSA-N
MW814.92 g/mol
LogP7.70
Rot. Bonds22

About [[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-pyrrolidin-1-ylbenzoate

[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-pyrrolidin-1-ylbenzoate (PubChem CID 147267048) has the molecular formula C44H55N4O9P and a molecular weight of 814.92 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] 4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-pyrrolidin-1-ylbenzoate
PubChem CID147267048
Molecular FormulaC44H55N4O9P
Molecular Weight814.92 g/mol
Exact Mass814.37
IUPAC Name[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-pyrrolidin-1-ylbenzoate
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)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C44H55N4O9P/c1-5-8-10-17-38(39(6-2)48(31-49)57-44(52)33-18-20-35(21-19-33)47-24-13-14-25-47)42(50)45-30-46-43(51)41-23-22-40(56-41)34-26-36(54-7-3)28-37(27-34)58(4,53)55-29-32-15-11-9-12-16-32/h9,11-12,15-16,18-23,26-28,31,38-39H,5-8,10,13-14,17,24-25,29-30H2,1-4H3,(H,45,50)(H,46,51)/t38-,39-,58?/m1/s1
InChIKeyCPRRPEKDFDFDGD-FZXKKADWSA-N
XLogP7.70
TPSA156.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.92
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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] 4-pyrrolidin-1-ylbenzoate 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
[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] 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
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
5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 122699085
[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

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] 4-pyrrolidin-1-ylbenzoate?
The IUPAC name of [[(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) is [[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-pyrrolidin-1-ylbenzoate.
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] 4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-pyrrolidin-1-ylbenzoate 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)c1ccc(N2CCCC2)cc1.
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] 4-pyrrolidin-1-ylbenzoate?
The InChIKey is CPRRPEKDFDFDGD-FZXKKADWSA-N. The full InChI is InChI=1S/C44H55N4O9P/c1-5-8-10-17-38(39(6-2)48(31-49)57-44(52)33-18-20-35(21-19-33)47-24-13-14-25-47)42(50)45-30-46-43(51)41-23-22-40(56-41)34-26-36(54-7-3)28-37(27-34)58(4,53)55-29-32-15-11-9-12-16-32/h9,11-12,15-16,18-23,26-28,31,38-39H,5-8,10,13-14,17,24-25,29-30H2,1-4H3,(H,45,50)(H,46,51)/t38-,39-,58?/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] 4-pyrrolidin-1-ylbenzoate?
[[(3R,4R)-4-[[[5-[3-ethoxy-5-[methyl(phenylmethoxy)phosphoryl]phenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-pyrrolidin-1-ylbenzoate has a molecular weight of 814.92 g/mol, XLogP of 7.70, 22 rotatable bonds, 2 hydrogen bond donors, and 10 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] 4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 147267048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).