ethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate

C23H32N2O6S — CID 57231435

IUPACethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H]1CCC[C@H]2N(C1=O)[C@@H](C(=O)OCC)C[S@@]2=O
InChIInChI=1S/C23H32N2O6S/c1-3-30-22(27)18(14-13-16-9-6-5-7-10-16)24-17-11-8-12-20-25(21(17)26)19(15-32(20)29)23(28)31-4-2/h5-7,9-10,17-20,24H,3-4,8,11-15H2,1-2H3/t17-,18?,19-,20+,32+/m1/s1
InChIKeyDXNXZMBMNRLHOE-RHKDCEFVSA-N
MW464.58 g/mol
LogP1.54
Rot. Bonds9

About ethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate

ethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate (PubChem CID 57231435) has the molecular formula C23H32N2O6S and a molecular weight of 464.58 g/mol. Its IUPAC name is ethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
PubChem CID57231435
Molecular FormulaC23H32N2O6S
Molecular Weight464.58 g/mol
Exact Mass464.20
IUPAC Nameethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H]1CCC[C@H]2N(C1=O)[C@@H](C(=O)OCC)C[S@@]2=O
InChIInChI=1S/C23H32N2O6S/c1-3-30-22(27)18(14-13-16-9-6-5-7-10-16)24-17-11-8-12-20-25(21(17)26)19(15-32(20)29)23(28)31-4-2/h5-7,9-10,17-20,24H,3-4,8,11-15H2,1-2H3/t17-,18?,19-,20+,32+/m1/s1
InChIKeyDXNXZMBMNRLHOE-RHKDCEFVSA-N
XLogP1.54
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

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
ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate
CID 23322753
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl]acetic acid;hydrochloride
CID 13338738
(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
methyl (2S)-2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoazepan-1-yl]-4-methylpentanoate
CID 10647053
[(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
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 66746620
ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
CID 56990838
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
5-nitrooxypentyl 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-carboxylate
CID 58862187
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 23322742

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate?
The IUPAC name of ethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate (CID 57231435) is ethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate.
What is the SMILES notation for ethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate?
The canonical SMILES for ethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate is CCOC(=O)C(CCc1ccccc1)N[C@@H]1CCC[C@H]2N(C1=O)[C@@H](C(=O)OCC)C[S@@]2=O.
What is the InChIKey of ethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate?
The InChIKey is DXNXZMBMNRLHOE-RHKDCEFVSA-N. The full InChI is InChI=1S/C23H32N2O6S/c1-3-30-22(27)18(14-13-16-9-6-5-7-10-16)24-17-11-8-12-20-25(21(17)26)19(15-32(20)29)23(28)31-4-2/h5-7,9-10,17-20,24H,3-4,8,11-15H2,1-2H3/t17-,18?,19-,20+,32+/m1/s1.
What are the key properties of ethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate?
ethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate has a molecular weight of 464.58 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,6R,9aS)-6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,5-dioxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate is sourced from PubChem (CID 57231435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).