(4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid

C19H31N3O6 — CID 13341517

IUPAC(4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
SMILESCCOC(=O)[C@H](CCC(C)C)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C19H31N3O6/c1-4-28-19(27)14(8-7-12(2)3)20-13-9-10-16(23)21-11-5-6-15(18(25)26)22(21)17(13)24/h12-15,20H,4-11H2,1-3H3,(H,25,26)/t13-,14-,15-/m0/s1
InChIKeyPOBKTGKKUWGPER-KKUMJFAQSA-N
MW397.47 g/mol
LogP0.93
Rot. Bonds8

About (4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid

(4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid (PubChem CID 13341517) has the molecular formula C19H31N3O6 and a molecular weight of 397.47 g/mol. Its IUPAC name is (4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
PubChem CID13341517
Molecular FormulaC19H31N3O6
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Name(4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
SMILESCCOC(=O)[C@H](CCC(C)C)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C19H31N3O6/c1-4-28-19(27)14(8-7-12(2)3)20-13-9-10-16(23)21-11-5-6-15(18(25)26)22(21)17(13)24/h12-15,20H,4-11H2,1-3H3,(H,25,26)/t13-,14-,15-/m0/s1
InChIKeyPOBKTGKKUWGPER-KKUMJFAQSA-N
XLogP0.93
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid 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 (4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid?
The IUPAC name of (4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid (CID 13341517) is (4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid.
What is the SMILES notation for (4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid?
The canonical SMILES for (4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid is CCOC(=O)[C@H](CCC(C)C)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid?
The InChIKey is POBKTGKKUWGPER-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H31N3O6/c1-4-28-19(27)14(8-7-12(2)3)20-13-9-10-16(23)21-11-5-6-15(18(25)26)22(21)17(13)24/h12-15,20H,4-11H2,1-3H3,(H,25,26)/t13-,14-,15-/m0/s1.
What are the key properties of (4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid?
(4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid is sourced from PubChem (CID 13341517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).