1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate

C52H58N4O13 — CID 137361716

IUPAC1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCOC(=O)c3ccccc3)c(OCC)c2)o1)C(CC)N(C=O)OCc1ccccc1
InChIInChI=1S/C52H58N4O13/c1-4-7-11-24-40(43(5-2)56(34-57)68-32-37-20-14-9-15-21-37)48(59)53-33-54-50(61)45-28-27-44(69-45)39-25-26-41(46(29-39)64-6-3)49(60)55-42(30-47(58)65-31-36-18-12-8-13-19-36)52(63)67-35-66-51(62)38-22-16-10-17-23-38/h8-10,12-23,25-29,34,40,42-43H,4-7,11,24,30-33,35H2,1-3H3,(H,53,59)(H,54,61)(H,55,60)
InChIKeyGGOIQFNOZAOMFO-UHFFFAOYSA-N
MW947.05 g/mol
LogP7.30
Rot. Bonds28

About 1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate

1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate (PubChem CID 137361716) has the molecular formula C52H58N4O13 and a molecular weight of 947.05 g/mol. Its IUPAC name is 1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate.

Molecular Properties

Compound Name1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
PubChem CID137361716
Molecular FormulaC52H58N4O13
Molecular Weight947.05 g/mol
Exact Mass946.40
IUPAC Name1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
SMILESCCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCOC(=O)c3ccccc3)c(OCC)c2)o1)C(CC)N(C=O)OCc1ccccc1
InChIInChI=1S/C52H58N4O13/c1-4-7-11-24-40(43(5-2)56(34-57)68-32-37-20-14-9-15-21-37)48(59)53-33-54-50(61)45-28-27-44(69-45)39-25-26-41(46(29-39)64-6-3)49(60)55-42(30-47(58)65-31-36-18-12-8-13-19-36)52(63)67-35-66-51(62)38-22-16-10-17-23-38/h8-10,12-23,25-29,34,40,42-43H,4-7,11,24,30-33,35H2,1-3H3,(H,53,59)(H,54,61)(H,55,60)
InChIKeyGGOIQFNOZAOMFO-UHFFFAOYSA-N
XLogP7.30
TPSA218.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.05
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

Analyze 1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate with MolForge

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Related Compounds

dimethyl 2-[[2-ethoxy-4-[5-[[2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 118225735
dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[2,2-dimethylpropanoyloxymethoxy(formyl)amino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
CID 163478468
dibenzyl 2-[[4-[5-[[2-[(1R)-1-[2,2-dimethylpropanoyloxy(formyl)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
CID 137361603
dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,4-dimethoxybenzoyl)oxy-formylamino]propyl]octanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
CID 163989137
dibenzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl-[4-[methyl(methylsulfonyl)amino]benzoyl]oxyamino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate
CID 137361633
dibenzyl 2-[[4-[5-[[2-[1-[formyl-[[hydroxy(phenylmethoxy)phosphoryl]oxymethoxy]amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
CID 137361518
dimethyl (2S)-2-[[4-[5-[[[(2R,3R)-3-[butoxy(formyl)amino]-2-(2-phenylethyl)pentanoyl]amino]methylcarbamoyl]furan-2-yl]-2-ethoxybenzoyl]amino]butanedioate
CID 118230803
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
[[2-ethoxy-4-[5-[[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]benzoyl]amino]methylphosphonic acid
CID 118225933
dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[formyl-(2-methylbenzoyl)oxyamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
CID 137361355
dibenzyl (2S)-2-[[4-[5-[[[(2R)-2-[(1R)-1-[(2,2-diphenylacetyl)oxy-formylamino]propyl]heptanoyl]amino]methylcarbamoyl]furan-2-yl]-2-(2-oxo-2-phenylmethoxyethoxy)benzoyl]amino]butanedioate
CID 137361445
[[(3R,4R)-4-[[[5-[4-[[(2S)-1,4-dioxo-1-phenylmethoxypentan-2-yl]carbamoyl]-3-ethoxyphenyl]furan-2-carbonyl]amino]methylcarbamoyl]nonan-3-yl]-formylamino] 4-fluoro-2-propan-2-ylbenzoate
CID 159398342

Frequently Asked Questions

What is the IUPAC name of 1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate?
The IUPAC name of 1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate (CID 137361716) is 1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate.
What is the SMILES notation for 1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate?
The canonical SMILES for 1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate is CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCOC(=O)c3ccccc3)c(OCC)c2)o1)C(CC)N(C=O)OCc1ccccc1.
What is the InChIKey of 1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate?
The InChIKey is GGOIQFNOZAOMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N4O13/c1-4-7-11-24-40(43(5-2)56(34-57)68-32-37-20-14-9-15-21-37)48(59)53-33-54-50(61)45-28-27-44(69-45)39-25-26-41(46(29-39)64-6-3)49(60)55-42(30-47(58)65-31-36-18-12-8-13-19-36)52(63)67-35-66-51(62)38-22-16-10-17-23-38/h8-10,12-23,25-29,34,40,42-43H,4-7,11,24,30-33,35H2,1-3H3,(H,53,59)(H,54,61)(H,55,60).
What are the key properties of 1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate?
1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate has a molecular weight of 947.05 g/mol, XLogP of 7.30, 28 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(benzoyloxymethyl) 4-O-benzyl 2-[[2-ethoxy-4-[5-[[2-[1-[formyl(phenylmethoxy)amino]propyl]heptanoylamino]methylcarbamoyl]furan-2-yl]benzoyl]amino]butanedioate is sourced from PubChem (CID 137361716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).