(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide

C28H34BrN3O6 — CID 70394140

IUPAC(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide
SMILESBr.CCOC(=O)[C@H](CCc1ccc(-c2ccccc2)cc1)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C28H33N3O6.BrH/c1-2-37-28(36)23(15-12-19-10-13-21(14-11-19)20-7-4-3-5-8-20)29-22-16-17-25(32)30-18-6-9-24(27(34)35)31(30)26(22)33;/h3-5,7-8,10-11,13-14,22-24,29H,2,6,9,12,15-18H2,1H3,(H,34,35);1H/t22-,23-,24-;/m0./s1
InChIKeyLHKABENCKJAKSD-NYTZCTPBSA-N
MW588.50 g/mol
LogP3.37
Rot. Bonds9

About (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide

(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide (PubChem CID 70394140) has the molecular formula C28H34BrN3O6 and a molecular weight of 588.50 g/mol. Its IUPAC name is (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide
PubChem CID70394140
Molecular FormulaC28H34BrN3O6
Molecular Weight588.50 g/mol
Exact Mass587.16
IUPAC Name(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide
SMILESBr.CCOC(=O)[C@H](CCc1ccc(-c2ccccc2)cc1)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C28H33N3O6.BrH/c1-2-37-28(36)23(15-12-19-10-13-21(14-11-19)20-7-4-3-5-8-20)29-22-16-17-25(32)30-18-6-9-24(27(34)35)31(30)26(22)33;/h3-5,7-8,10-11,13-14,22-24,29H,2,6,9,12,15-18H2,1H3,(H,34,35);1H/t22-,23-,24-;/m0./s1
InChIKeyLHKABENCKJAKSD-NYTZCTPBSA-N
XLogP3.37
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide with MolForge

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Launch Full Analysis

Related Compounds

(4S,7S)-7-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide
CID 70394052
3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid
CID 13341498
tert-butyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 13341508
(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
7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
CID 2751
(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrochloride
CID 70393319
(4S,7S)-7-[[(2S)-1-ethoxy-4-(4-nitrophenyl)-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
CID 22838837
tert-butyl (4S,7S)-7-[[(2R)-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-carboxylate
CID 70393484
[(1S)-1-propan-2-yloxycarbonyloxyethyl] 7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
CID 89303239
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
7-[(1-carboxy-3-phenylpropyl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate
CID 146160118
(Z)-but-2-enedioic acid;bis((2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid)
CID 66649424

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide?
The IUPAC name of (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide (CID 70394140) is (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide.
What is the SMILES notation for (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide?
The canonical SMILES for (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide is Br.CCOC(=O)[C@H](CCc1ccc(-c2ccccc2)cc1)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide?
The InChIKey is LHKABENCKJAKSD-NYTZCTPBSA-N. The full InChI is InChI=1S/C28H33N3O6.BrH/c1-2-37-28(36)23(15-12-19-10-13-21(14-11-19)20-7-4-3-5-8-20)29-22-16-17-25(32)30-18-6-9-24(27(34)35)31(30)26(22)33;/h3-5,7-8,10-11,13-14,22-24,29H,2,6,9,12,15-18H2,1H3,(H,34,35);1H/t22-,23-,24-;/m0./s1.
What are the key properties of (4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide?
(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide has a molecular weight of 588.50 g/mol, XLogP of 3.37, 9 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-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide is sourced from PubChem (CID 70394140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).