[(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate

C43H57NO7 — CID 10842432

IUPAC[(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate
SMILESCCCCCCCCCCCCCCCCC[C@H](OC(=O)c1ccccc1)[C@](COC(=O)c1ccccc1)(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C43H57NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-38(51-41(47)37-31-24-19-25-32-37)43(42(48)49-2,44-39(45)35-27-20-17-21-28-35)34-50-40(46)36-29-22-18-23-30-36/h17-25,27-32,38H,3-16,26,33-34H2,1-2H3,(H,44,45)/t38-,43-/m0/s1
InChIKeyKUJFXVAYBDBVDM-SEAIMCLSSA-N
MW699.93 g/mol
LogP9.67
Rot. Bonds25

About [(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate

[(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate (PubChem CID 10842432) has the molecular formula C43H57NO7 and a molecular weight of 699.93 g/mol. Its IUPAC name is [(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate
PubChem CID10842432
Molecular FormulaC43H57NO7
Molecular Weight699.93 g/mol
Exact Mass699.41
IUPAC Name[(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate
SMILESCCCCCCCCCCCCCCCCC[C@H](OC(=O)c1ccccc1)[C@](COC(=O)c1ccccc1)(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C43H57NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-38(51-41(47)37-31-24-19-25-32-37)43(42(48)49-2,44-39(45)35-27-20-17-21-28-35)34-50-40(46)36-29-22-18-23-30-36/h17-25,27-32,38H,3-16,26,33-34H2,1-2H3,(H,44,45)/t38-,43-/m0/s1
InChIKeyKUJFXVAYBDBVDM-SEAIMCLSSA-N
XLogP9.67
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.93
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-(4-(benzyloxy)-3-((S)-3-cyclohexyl-2-(4-methylbenzamido)propanamido)-2-oxobutanamido)acetate
CID 46891129
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Ethyl 3-[(4-methylbenzoyl)amino]-2-oxo-6-phenyl-2H-pyran-5-carboxylate
CID 1483054
Ethyl 3-benzamido-2-oxo-6-phenyl-2H-pyran-5-carboxylate
CID 2763609
[2-(Tert-butylamino)-2-oxo-1-phenylethyl] benzoate
CID 102255833
Benzyl 2-(benzoylamino)-3-(4-methylphenyl)acrylate
CID 2187862
(2-Oxo-1,2-diphenylethyl) 2-benzamidoacetate
CID 4413995
Benzyl 2-[(4-methylbenzoyl)amino]-3-phenylacrylate
CID 5736831
N-(4-methyl-2-oxo-6-phenyl-2H-pyran-3-yl)benzenecarboxamide
CID 391942
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CID 102153907

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate?
The IUPAC name of [(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate (CID 10842432) is [(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate.
What is the SMILES notation for [(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate?
The canonical SMILES for [(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate is CCCCCCCCCCCCCCCCC[C@H](OC(=O)c1ccccc1)[C@](COC(=O)c1ccccc1)(NC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of [(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate?
The InChIKey is KUJFXVAYBDBVDM-SEAIMCLSSA-N. The full InChI is InChI=1S/C43H57NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-38(51-41(47)37-31-24-19-25-32-37)43(42(48)49-2,44-39(45)35-27-20-17-21-28-35)34-50-40(46)36-29-22-18-23-30-36/h17-25,27-32,38H,3-16,26,33-34H2,1-2H3,(H,44,45)/t38-,43-/m0/s1.
What are the key properties of [(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate?
[(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate has a molecular weight of 699.93 g/mol, XLogP of 9.67, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate is sourced from PubChem (CID 10842432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).