tert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate

C24H31N5O7S — CID 170786240

IUPACtert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CSc2ccc(-c3noc(C4(NC(=O)OC(C)(C)C)COC4)n3)cc2NC1=O
InChIInChI=1S/C24H31N5O7S/c1-22(2,3)34-20(31)26-15-10-37-16-8-7-13(9-14(16)25-18(15)30)17-27-19(36-29-17)24(11-33-12-24)28-21(32)35-23(4,5)6/h7-9,15H,10-12H2,1-6H3,(H,25,30)(H,26,31)(H,28,32)/t15-/m0/s1
InChIKeyMQACQTKCJWXQSS-HNNXBMFYSA-N
MW533.61 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 170786240) has the molecular formula C24H31N5O7S and a molecular weight of 533.61 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
PubChem CID170786240
Molecular FormulaC24H31N5O7S
Molecular Weight533.61 g/mol
Exact Mass533.19
IUPAC Nametert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CSc2ccc(-c3noc(C4(NC(=O)OC(C)(C)C)COC4)n3)cc2NC1=O
InChIInChI=1S/C24H31N5O7S/c1-22(2,3)34-20(31)26-15-10-37-16-8-7-13(9-14(16)25-18(15)30)17-27-19(36-29-17)24(11-33-12-24)28-21(32)35-23(4,5)6/h7-9,15H,10-12H2,1-6H3,(H,25,30)(H,26,31)(H,28,32)/t15-/m0/s1
InChIKeyMQACQTKCJWXQSS-HNNXBMFYSA-N
XLogP3.42
TPSA153.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate 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

tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 11185493
tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
CID 130003978
tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 130950969
tert-butyl N-[(3R)-7-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-3-yl]carbamate
CID 176890836
tert-butyl N-[(3R)-8-fluoro-7-[5-(2-methylpent-4-yn-2-yl)-1,3,4-oxadiazol-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 164873822
tert-butyl N-[7-(5-ethyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139331019
tert-butyl N-(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-3-yl)carbamate
CID 59649653
tert-butyl N-[(3R)-5,7-dichloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 178034102
tert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate
CID 71088336
tert-butyl N-[(1R)-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139331126
tert-butyl N-(7-chloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)carbamate
CID 54520306
tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 118564290

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate (CID 170786240) is tert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CSc2ccc(-c3noc(C4(NC(=O)OC(C)(C)C)COC4)n3)cc2NC1=O.
What is the InChIKey of tert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The InChIKey is MQACQTKCJWXQSS-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H31N5O7S/c1-22(2,3)34-20(31)26-15-10-37-16-8-7-13(9-14(16)25-18(15)30)17-27-19(36-29-17)24(11-33-12-24)28-21(32)35-23(4,5)6/h7-9,15H,10-12H2,1-6H3,(H,25,30)(H,26,31)(H,28,32)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
tert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 533.61 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 170786240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).