[3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate

C25H25N3O12 — CID 122661973

IUPAC[3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate
SMILESCOC(=O)Oc1c(O)cccc1C(=O)N(CCCCn1c(=O)oc2c(OC(=O)OC)cccc2c1=O)CC(N)=O
InChIInChI=1S/C25H25N3O12/c1-36-24(34)38-17-10-6-8-15-20(17)39-23(33)28(22(15)32)12-4-3-11-27(13-18(26)30)21(31)14-7-5-9-16(29)19(14)40-25(35)37-2/h5-10,29H,3-4,11-13H2,1-2H3,(H2,26,30)
InChIKeyPTKUIIGMDWGZFM-UHFFFAOYSA-N
MW559.48 g/mol
LogP1.36
Rot. Bonds10

About [3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate

[3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate (PubChem CID 122661973) has the molecular formula C25H25N3O12 and a molecular weight of 559.48 g/mol. Its IUPAC name is [3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate.

Molecular Properties

Compound Name[3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate
PubChem CID122661973
Molecular FormulaC25H25N3O12
Molecular Weight559.48 g/mol
Exact Mass559.14
IUPAC Name[3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate
SMILESCOC(=O)Oc1c(O)cccc1C(=O)N(CCCCn1c(=O)oc2c(OC(=O)OC)cccc2c1=O)CC(N)=O
InChIInChI=1S/C25H25N3O12/c1-36-24(34)38-17-10-6-8-15-20(17)39-23(33)28(22(15)32)12-4-3-11-27(13-18(26)30)21(31)14-7-5-9-16(29)19(14)40-25(35)37-2/h5-10,29H,3-4,11-13H2,1-2H3,(H2,26,30)
InChIKeyPTKUIIGMDWGZFM-UHFFFAOYSA-N
XLogP1.36
TPSA206.90 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.48
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate?
The IUPAC name of [3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate (CID 122661973) is [3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate.
What is the SMILES notation for [3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate?
The canonical SMILES for [3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate is COC(=O)Oc1c(O)cccc1C(=O)N(CCCCn1c(=O)oc2c(OC(=O)OC)cccc2c1=O)CC(N)=O.
What is the InChIKey of [3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate?
The InChIKey is PTKUIIGMDWGZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O12/c1-36-24(34)38-17-10-6-8-15-20(17)39-23(33)28(22(15)32)12-4-3-11-27(13-18(26)30)21(31)14-7-5-9-16(29)19(14)40-25(35)37-2/h5-10,29H,3-4,11-13H2,1-2H3,(H2,26,30).
What are the key properties of [3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate?
[3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate has a molecular weight of 559.48 g/mol, XLogP of 1.36, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2-amino-2-oxoethyl)-(3-hydroxy-2-methoxycarbonyloxybenzoyl)amino]butyl]-2,4-dioxo-1,3-benzoxazin-8-yl] methyl carbonate is sourced from PubChem (CID 122661973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).