tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C38H50N6O6S — CID 175639180

About tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 175639180) has the molecular formula C38H50N6O6S and a molecular weight of 718.92 g/mol. Its IUPAC name is tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 175639180
• Molecular Formula: C38H50N6O6S
• Molecular Weight: 718.92 g/mol
• Exact Mass: 718.35
• IUPAC Name: tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CCC2c2ccc3sc(C4=CCN(C)CC4)nc3c2)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H50N6O6S/c1-10-24-19-27(21-39-31(24)44(35(47)49-37(3,4)5)36(48)50-38(6,7)8)40-32(45)34(46)43-22-23(2)11-13-29(43)26-12-14-30-28(20-26)41-33(51-30)25-15-17-42(9)18-16-25/h12,14-15,19-21,23,29H,10-11,13,16-18,22H2,1-9H3,(H,40,45)/t23-,29?/m0/s1
• InChIKey: UGKOFVGUOIFSRK-QASNXKAYSA-N
• XLogP: 7.59
• TPSA: 134.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.92
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 175639180) is tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CCC2c2ccc3sc(C4=CCN(C)CC4)nc3c2)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is UGKOFVGUOIFSRK-QASNXKAYSA-N. The full InChI is InChI=1S/C38H50N6O6S/c1-10-24-19-27(21-39-31(24)44(35(47)49-37(3,4)5)36(48)50-38(6,7)8)40-32(45)34(46)43-22-23(2)11-13-29(43)26-12-14-30-28(20-26)41-33(51-30)25-15-17-42(9)18-16-25/h12,14-15,19-21,23,29H,10-11,13,16-18,22H2,1-9H3,(H,40,45)/t23-,29?/m0/s1.

What are the key properties of tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 718.92 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-ethyl-5-[[2-[(5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 175639180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).