tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate;2-methyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid

C54H68N10O9S2 — CID 164959073

About tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate;2-methyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid

tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate;2-methyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid (PubChem CID 164959073) has the molecular formula C54H68N10O9S2 and a molecular weight of 1065.33 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate;2-methyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate;2-methyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid
• PubChem CID: 164959073
• Molecular Formula: C54H68N10O9S2
• Molecular Weight: 1065.33 g/mol
• Exact Mass: 1064.46
• IUPAC Name: tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate;2-methyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid
• SMILES: Cc1cc(NC(=O)C(=O)O)cnc1NC(=O)OC(C)(C)C.Cc1nc2cc([C@H]3CC[C@H](C)CN3)ccc2s1.Cc1nc2cc([C@H]3CC[C@H](C)CN3C(=O)C(=O)Nc3cnc(NC(=O)OC(C)(C)C)c(C)c3)ccc2s1
• InChI: InChI=1S/C27H33N5O4S.C14H18N2S.C13H17N3O5/c1-15-7-9-21(18-8-10-22-20(12-18)29-17(3)37-22)32(14-15)25(34)24(33)30-19-11-16(2)23(28-13-19)31-26(35)36-27(4,5)6;1-9-3-5-12(15-8-9)11-4-6-14-13(7-11)16-10(2)17-14;1-7-5-8(15-10(17)11(18)19)6-14-9(7)16-12(20)21-13(2,3)4/h8,10-13,15,21H,7,9,14H2,1-6H3,(H,30,33)(H,28,31,35);4,6-7,9,12,15H,3,5,8H2,1-2H3;5-6H,1-4H3,(H,15,17)(H,18,19)(H,14,16,20)/t15-,21+;9-,12+;/m00./s1
• InChIKey: BOOKYAKCHZAEIH-OFCQYNJGSA-N
• XLogP: 11.02
• TPSA: 256.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1065.33
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-methyl-5-[[2-[(2R,5S)-5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate;2-methyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid?

The IUPAC name of tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate;2-methyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid (CID 164959073) is tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate;2-methyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid.

What is the SMILES notation for tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate;2-methyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid?

The canonical SMILES for tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate;2-methyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid is Cc1cc(NC(=O)C(=O)O)cnc1NC(=O)OC(C)(C)C.Cc1nc2cc([C@H]3CC[C@H](C)CN3)ccc2s1.Cc1nc2cc([C@H]3CC[C@H](C)CN3C(=O)C(=O)Nc3cnc(NC(=O)OC(C)(C)C)c(C)c3)ccc2s1.

What is the InChIKey of tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate;2-methyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid?

The InChIKey is BOOKYAKCHZAEIH-OFCQYNJGSA-N. The full InChI is InChI=1S/C27H33N5O4S.C14H18N2S.C13H17N3O5/c1-15-7-9-21(18-8-10-22-20(12-18)29-17(3)37-22)32(14-15)25(34)24(33)30-19-11-16(2)23(28-13-19)31-26(35)36-27(4,5)6;1-9-3-5-12(15-8-9)11-4-6-14-13(7-11)16-10(2)17-14;1-7-5-8(15-10(17)11(18)19)6-14-9(7)16-12(20)21-13(2,3)4/h8,10-13,15,21H,7,9,14H2,1-6H3,(H,30,33)(H,28,31,35);4,6-7,9,12,15H,3,5,8H2,1-2H3;5-6H,1-4H3,(H,15,17)(H,18,19)(H,14,16,20)/t15-,21+;9-,12+;/m00./s1.

What are the key properties of tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate;2-methyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid?

tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate;2-methyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid has a molecular weight of 1065.33 g/mol, XLogP of 11.02, 6 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate;2-methyl-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole;2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 164959073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).