tert-butyl 5-[[1-[[1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate

C46H61N7O12S — CID 123187479

About tert-butyl 5-[[1-[[1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate

tert-butyl 5-[[1-[[1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate (PubChem CID 123187479) has the molecular formula C46H61N7O12S and a molecular weight of 936.10 g/mol. Its IUPAC name is tert-butyl 5-[[1-[[1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[[1-[[1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate
• PubChem CID: 123187479
• Molecular Formula: C46H61N7O12S
• Molecular Weight: 936.10 g/mol
• Exact Mass: 935.41
• IUPAC Name: tert-butyl 5-[[1-[[1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate
• SMILES: CC(C)COC(=O)CC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)Nc1ccc2nc(C#N)sc2c1)C(C)C
• InChI: InChI=1S/C46H61N7O12S/c1-26(2)24-62-37(55)21-33(52-44(61)63-25-28-14-12-11-13-15-28)42(59)50-31(18-19-36(54)64-45(5,6)7)40(57)53-39(27(3)4)43(60)51-32(22-38(56)65-46(8,9)10)41(58)48-29-16-17-30-34(20-29)66-35(23-47)49-30/h11-17,20,26-27,31-33,39H,18-19,21-22,24-25H2,1-10H3,(H,48,58)(H,50,59)(H,51,60)(H,52,61)(H,53,57)
• InChIKey: YXKFBUIBPYAXTJ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 270.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.10
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-[[1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl 5-[[1-[[1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate (CID 123187479) is tert-butyl 5-[[1-[[1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl 5-[[1-[[1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl 5-[[1-[[1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate is CC(C)COC(=O)CC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(C(=O)NC(CC(=O)OC(C)(C)C)C(=O)Nc1ccc2nc(C#N)sc2c1)C(C)C.

What is the InChIKey of tert-butyl 5-[[1-[[1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate?

The InChIKey is YXKFBUIBPYAXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N7O12S/c1-26(2)24-62-37(55)21-33(52-44(61)63-25-28-14-12-11-13-15-28)42(59)50-31(18-19-36(54)64-45(5,6)7)40(57)53-39(27(3)4)43(60)51-32(22-38(56)65-46(8,9)10)41(58)48-29-16-17-30-34(20-29)66-35(23-47)49-30/h11-17,20,26-27,31-33,39H,18-19,21-22,24-25H2,1-10H3,(H,48,58)(H,50,59)(H,51,60)(H,52,61)(H,53,57).

What are the key properties of tert-butyl 5-[[1-[[1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate?

tert-butyl 5-[[1-[[1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate has a molecular weight of 936.10 g/mol, XLogP of 4.95, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[1-[[1-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 123187479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).