ethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate

C38H43N3O9 — CID 118225891

IUPACethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate
SMILESCCOC(=O)c1cc(OCC)cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)[C@@H](CC)N(C=O)OCc3ccccc3)o2)c1O
InChIInChI=1S/C38H43N3O9/c1-4-32(41(25-42)49-23-27-15-11-8-12-16-27)29(18-17-26-13-9-7-10-14-26)36(44)39-24-40-37(45)34-20-19-33(50-34)30-21-28(47-5-2)22-31(35(30)43)38(46)48-6-3/h7-16,19-22,25,29,32,43H,4-6,17-18,23-24H2,1-3H3,(H,39,44)(H,40,45)/t29-,32-/m1/s1
InChIKeyABDTWGVRRHRUPA-QLWXXVCSSA-N
MW685.77 g/mol
LogP5.65
Rot. Bonds19

About ethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate

ethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate (PubChem CID 118225891) has the molecular formula C38H43N3O9 and a molecular weight of 685.77 g/mol. Its IUPAC name is ethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate
PubChem CID118225891
Molecular FormulaC38H43N3O9
Molecular Weight685.77 g/mol
Exact Mass685.30
IUPAC Nameethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate
SMILESCCOC(=O)c1cc(OCC)cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)[C@@H](CC)N(C=O)OCc3ccccc3)o2)c1O
InChIInChI=1S/C38H43N3O9/c1-4-32(41(25-42)49-23-27-15-11-8-12-16-27)29(18-17-26-13-9-7-10-14-26)36(44)39-24-40-37(45)34-20-19-33(50-34)30-21-28(47-5-2)22-31(35(30)43)38(46)48-6-3/h7-16,19-22,25,29,32,43H,4-6,17-18,23-24H2,1-3H3,(H,39,44)(H,40,45)/t29-,32-/m1/s1
InChIKeyABDTWGVRRHRUPA-QLWXXVCSSA-N
XLogP5.65
TPSA156.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.77
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-ethoxy-3-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate
CID 118225847
methyl 3-[5-[[[2-[2-(2,4-difluorophenyl)ethyl]-3-[formyl(phenylmethoxy)amino]pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxy-5-(2-methoxy-2-oxoethoxy)benzoate
CID 123243641
ethyl 5-ethoxy-3-[5-[[2-[(1R)-1-[formyl(hydroxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate
CID 122699098
5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 122699085
bis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium
CID 146444728
5-(3-acetyl-5-ethoxyphenyl)-N-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methyl]furan-2-carboxamide
CID 144883801
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
5-[3-(dimethoxyphosphorylmethyl)-5-ethoxyphenyl]-N-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 146176555
[[3-ethoxy-5-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methoxy-hydroxy-oxophosphanium
CID 118226068
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
dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 146176545
methyl 3-(2-amino-2-oxoethoxy)-5-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoate
CID 118226058

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate?
The IUPAC name of ethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate (CID 118225891) is ethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate?
The canonical SMILES for ethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate is CCOC(=O)c1cc(OCC)cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccccc3)[C@@H](CC)N(C=O)OCc3ccccc3)o2)c1O.
What is the InChIKey of ethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate?
The InChIKey is ABDTWGVRRHRUPA-QLWXXVCSSA-N. The full InChI is InChI=1S/C38H43N3O9/c1-4-32(41(25-42)49-23-27-15-11-8-12-16-27)29(18-17-26-13-9-7-10-14-26)36(44)39-24-40-37(45)34-20-19-33(50-34)30-21-28(47-5-2)22-31(35(30)43)38(46)48-6-3/h7-16,19-22,25,29,32,43H,4-6,17-18,23-24H2,1-3H3,(H,39,44)(H,40,45)/t29-,32-/m1/s1.
What are the key properties of ethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate?
ethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate has a molecular weight of 685.77 g/mol, XLogP of 5.65, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate is sourced from PubChem (CID 118225891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).