ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate

C27H31N5O5 — CID 139911491

IUPACethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccc2ccc(C=NNO)cc2c1)c1ccc(O[C@H]2CCN(C=NNO)C2)cc1
InChIInChI=1S/C27H31N5O5/c1-2-36-27(33)26(15-19-3-5-21-6-4-20(16-28-30-34)14-23(21)13-19)22-7-9-24(10-8-22)37-25-11-12-32(17-25)18-29-31-35/h3-10,13-14,16,18,25-26,30-31,34-35H,2,11-12,15,17H2,1H3/t25-,26-/m0/s1
InChIKeyIUNLENWSLAOYMR-UIOOFZCWSA-N
MW505.58 g/mol
LogP3.42
Rot. Bonds11

About ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate

ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate (PubChem CID 139911491) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate
PubChem CID139911491
Molecular FormulaC27H31N5O5
Molecular Weight505.58 g/mol
Exact Mass505.23
IUPAC Nameethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccc2ccc(C=NNO)cc2c1)c1ccc(O[C@H]2CCN(C=NNO)C2)cc1
InChIInChI=1S/C27H31N5O5/c1-2-36-27(33)26(15-19-3-5-21-6-4-20(16-28-30-34)14-23(21)13-19)22-7-9-24(10-8-22)37-25-11-12-32(17-25)18-29-31-35/h3-10,13-14,16,18,25-26,30-31,34-35H,2,11-12,15,17H2,1H3/t25-,26-/m0/s1
InChIKeyIUNLENWSLAOYMR-UIOOFZCWSA-N
XLogP3.42
TPSA128.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate?
The IUPAC name of ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate (CID 139911491) is ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate.
What is the SMILES notation for ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate?
The canonical SMILES for ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate is CCOC(=O)[C@@H](Cc1ccc2ccc(C=NNO)cc2c1)c1ccc(O[C@H]2CCN(C=NNO)C2)cc1.
What is the InChIKey of ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate?
The InChIKey is IUNLENWSLAOYMR-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-2-36-27(33)26(15-19-3-5-21-6-4-20(16-28-30-34)14-23(21)13-19)22-7-9-24(10-8-22)37-25-11-12-32(17-25)18-29-31-35/h3-10,13-14,16,18,25-26,30-31,34-35H,2,11-12,15,17H2,1H3/t25-,26-/m0/s1.
What are the key properties of ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate?
ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate has a molecular weight of 505.58 g/mol, XLogP of 3.42, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-1-[(hydroxyhydrazinylidene)methyl]pyrrolidin-3-yl]oxyphenyl]propanoate is sourced from PubChem (CID 139911491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).