(4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid

C22H22N2O5S — CID 21308094

IUPAC(4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid
SMILESO=C(N[C@H]1CCS[C@H]2c3ccccc3C[C@@H](C(=O)O)N2C1=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O5S/c25-19-17(23-22(28)29-13-14-6-2-1-3-7-14)10-11-30-20-16-9-5-4-8-15(16)12-18(21(26)27)24(19)20/h1-9,17-18,20H,10-13H2,(H,23,28)(H,26,27)/t17-,18-,20-/m0/s1
InChIKeyUATALGWLCGXPTH-BJLQDIEVSA-N
MW426.49 g/mol
LogP2.95
Rot. Bonds4

About (4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid

(4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid (PubChem CID 21308094) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is (4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name(4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid
PubChem CID21308094
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name(4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid
SMILESO=C(N[C@H]1CCS[C@H]2c3ccccc3C[C@@H](C(=O)O)N2C1=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O5S/c25-19-17(23-22(28)29-13-14-6-2-1-3-7-14)10-11-30-20-16-9-5-4-8-15(16)12-18(21(26)27)24(19)20/h1-9,17-18,20H,10-13H2,(H,23,28)(H,26,27)/t17-,18-,20-/m0/s1
InChIKeyUATALGWLCGXPTH-BJLQDIEVSA-N
XLogP2.95
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-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

Related Compounds

benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate
CID 77475000
(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58573005
benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541361
benzyl N-[(3R,6R,7aS)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541218
benzyl N-[(4S,7S,8aS)-4-cyano-6-oxo-2,3,4,7,8,8a-hexahydropyrrolo[2,1-b][1,3]thiazin-7-yl]carbamate
CID 44541492
benzyl N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 15896226
benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 101046018
(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
CID 10835860
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid
CID 70453484
(4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid
CID 169057988

Frequently Asked Questions

What is the IUPAC name of (4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid?
The IUPAC name of (4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid (CID 21308094) is (4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid.
What is the SMILES notation for (4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid?
The canonical SMILES for (4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid is O=C(N[C@H]1CCS[C@H]2c3ccccc3C[C@@H](C(=O)O)N2C1=O)OCc1ccccc1.
What is the InChIKey of (4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid?
The InChIKey is UATALGWLCGXPTH-BJLQDIEVSA-N. The full InChI is InChI=1S/C22H22N2O5S/c25-19-17(23-22(28)29-13-14-6-2-1-3-7-14)10-11-30-20-16-9-5-4-8-15(16)12-18(21(26)27)24(19)20/h1-9,17-18,20H,10-13H2,(H,23,28)(H,26,27)/t17-,18-,20-/m0/s1.
What are the key properties of (4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid?
(4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid has a molecular weight of 426.49 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid is sourced from PubChem (CID 21308094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).