bis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium

C78H80N6O15P+ — CID 146444728

IUPACbis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium
SMILESCCOc1cc(O[P+](=O)Oc2cc(OCC)cc(-c3ccc(C(=O)NCNC(=O)[C@H](CCc4ccc5ccccc5c4)[C@@H](CC)N(C=O)OCc4ccccc4)o3)c2)cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccc4ccccc4c3)[C@@H](CC)N(C=O)OCc3ccccc3)o2)c1
InChIInChI=1S/C78H79N6O15P/c1-5-69(83(51-85)94-47-55-19-11-9-12-20-55)67(33-29-53-27-31-57-23-15-17-25-59(57)39-53)75(87)79-49-81-77(89)73-37-35-71(96-73)61-41-63(92-7-3)45-65(43-61)98-100(91)99-66-44-62(42-64(46-66)93-8-4)72-36-38-74(97-72)78(90)82-50-80-76(88)68(34-30-54-28-32-58-24-16-18-26-60(58)40-54)70(6-2)84(52-86)95-48-56-21-13-10-14-22-56/h9-28,31-32,35-46,51-52,67-70H,5-8,29-30,33-34,47-50H2,1-4H3,(H3-,79,80,81,82,87,88,89,90)/p+1/t67-,68-,69-,70-/m1/s1
InChIKeyYUQKNWKQWLSHCD-VGUKHLMCSA-O
MW1372.50 g/mol
LogP14.27
Rot. Bonds38

About bis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium

bis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium (PubChem CID 146444728) has the molecular formula C78H80N6O15P+ and a molecular weight of 1372.50 g/mol. Its IUPAC name is bis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium
PubChem CID146444728
Molecular FormulaC78H80N6O15P+
Molecular Weight1372.50 g/mol
Exact Mass1371.54
IUPAC Namebis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium
SMILESCCOc1cc(O[P+](=O)Oc2cc(OCC)cc(-c3ccc(C(=O)NCNC(=O)[C@H](CCc4ccc5ccccc5c4)[C@@H](CC)N(C=O)OCc4ccccc4)o3)c2)cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccc4ccccc4c3)[C@@H](CC)N(C=O)OCc3ccccc3)o2)c1
InChIInChI=1S/C78H79N6O15P/c1-5-69(83(51-85)94-47-55-19-11-9-12-20-55)67(33-29-53-27-31-57-23-15-17-25-59(57)39-53)75(87)79-49-81-77(89)73-37-35-71(96-73)61-41-63(92-7-3)45-65(43-61)98-100(91)99-66-44-62(42-64(46-66)93-8-4)72-36-38-74(97-72)78(90)82-50-80-76(88)68(34-30-54-28-32-58-24-16-18-26-60(58)40-54)70(6-2)84(52-86)95-48-56-21-13-10-14-22-56/h9-28,31-32,35-46,51-52,67-70H,5-8,29-30,33-34,47-50H2,1-4H3,(H3-,79,80,81,82,87,88,89,90)/p+1/t67-,68-,69-,70-/m1/s1
InChIKeyYUQKNWKQWLSHCD-VGUKHLMCSA-O
XLogP14.27
TPSA255.75 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds38
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.50
LogP ≤ 514.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium with MolForge

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Related Compounds

5-(3-ethoxy-5-hydroxyphenyl)-N-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methyl]furan-2-carboxamide
CID 122699085
[[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
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-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
ethyl 5-ethoxy-3-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-hydroxybenzoate
CID 118225891
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 (2S)-2-[[2-ethoxy-4-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(3-naphthalen-2-ylpropyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 146199544
dimethyl 2-[[3-ethoxy-5-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 146176545
methyl 3-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-(2-methoxy-2-oxoethoxy)benzoate
CID 123761926
methyl 3-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-5-hydroxybenzoate
CID 118225732
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 bis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium?
The IUPAC name of 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) is bis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium.
What is the SMILES notation for bis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium?
The canonical SMILES for bis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium is CCOc1cc(O[P+](=O)Oc2cc(OCC)cc(-c3ccc(C(=O)NCNC(=O)[C@H](CCc4ccc5ccccc5c4)[C@@H](CC)N(C=O)OCc4ccccc4)o3)c2)cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccc4ccccc4c3)[C@@H](CC)N(C=O)OCc3ccccc3)o2)c1.
What is the InChIKey of bis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium?
The InChIKey is YUQKNWKQWLSHCD-VGUKHLMCSA-O. The full InChI is InChI=1S/C78H79N6O15P/c1-5-69(83(51-85)94-47-55-19-11-9-12-20-55)67(33-29-53-27-31-57-23-15-17-25-59(57)39-53)75(87)79-49-81-77(89)73-37-35-71(96-73)61-41-63(92-7-3)45-65(43-61)98-100(91)99-66-44-62(42-64(46-66)93-8-4)72-36-38-74(97-72)78(90)82-50-80-76(88)68(34-30-54-28-32-58-24-16-18-26-60(58)40-54)70(6-2)84(52-86)95-48-56-21-13-10-14-22-56/h9-28,31-32,35-46,51-52,67-70H,5-8,29-30,33-34,47-50H2,1-4H3,(H3-,79,80,81,82,87,88,89,90)/p+1/t67-,68-,69-,70-/m1/s1.
What are the key properties of bis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium?
bis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium has a molecular weight of 1372.50 g/mol, XLogP of 14.27, 38 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-ethoxy-5-[5-[[[(2R,3R)-3-[formyl(phenylmethoxy)amino]-2-(2-naphthalen-2-ylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]phenoxy]-oxophosphanium is sourced from PubChem (CID 146444728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).