ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate

C20H25N5O7 — CID 57360820

IUPACethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate
SMILESCCOC(=O)[C@H](CCCN=C(N)N)NNC(=O)c1cc(O)cc2oc(=O)c(C(C)=O)cc12
InChIInChI=1S/C20H25N5O7/c1-3-31-19(30)15(5-4-6-23-20(21)22)24-25-17(28)14-7-11(27)8-16-13(14)9-12(10(2)26)18(29)32-16/h7-9,15,24,27H,3-6H2,1-2H3,(H,25,28)(H4,21,22,23)/t15-/m0/s1
InChIKeyOGWXGBFTXSGFGA-HNNXBMFYSA-N
MW447.45 g/mol
LogP-0.08
Rot. Bonds10

About ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate

ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate (PubChem CID 57360820) has the molecular formula C20H25N5O7 and a molecular weight of 447.45 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate
PubChem CID57360820
Molecular FormulaC20H25N5O7
Molecular Weight447.45 g/mol
Exact Mass447.18
IUPAC Nameethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate
SMILESCCOC(=O)[C@H](CCCN=C(N)N)NNC(=O)c1cc(O)cc2oc(=O)c(C(C)=O)cc12
InChIInChI=1S/C20H25N5O7/c1-3-31-19(30)15(5-4-6-23-20(21)22)24-25-17(28)14-7-11(27)8-16-13(14)9-12(10(2)26)18(29)32-16/h7-9,15,24,27H,3-6H2,1-2H3,(H,25,28)(H4,21,22,23)/t15-/m0/s1
InChIKeyOGWXGBFTXSGFGA-HNNXBMFYSA-N
XLogP-0.08
TPSA199.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate (CID 57360820) is ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate is CCOC(=O)[C@H](CCCN=C(N)N)NNC(=O)c1cc(O)cc2oc(=O)c(C(C)=O)cc12.
What is the InChIKey of ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate?
The InChIKey is OGWXGBFTXSGFGA-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N5O7/c1-3-31-19(30)15(5-4-6-23-20(21)22)24-25-17(28)14-7-11(27)8-16-13(14)9-12(10(2)26)18(29)32-16/h7-9,15,24,27H,3-6H2,1-2H3,(H,25,28)(H4,21,22,23)/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate?
ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate has a molecular weight of 447.45 g/mol, XLogP of -0.08, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(3-acetyl-7-hydroxy-2-oxochromene-5-carbonyl)hydrazinyl]-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 57360820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).