tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide

C59H78N12O9S4 — CID 157078461

About tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide

tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 157078461) has the molecular formula C59H78N12O9S4 and a molecular weight of 1227.62 g/mol. Its IUPAC name is tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 157078461
• Molecular Formula: C59H78N12O9S4
• Molecular Weight: 1227.62 g/mol
• Exact Mass: 1226.49
• IUPAC Name: tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)CCc3nc(-c4nc(C(=O)CCCCN(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.C[C@H]1CCC(C2=C(CC(=O)NCc3nc(-c4nc(C(=O)NCCCN(C)C)cs4)cs3)C3(CC3)NC2=O)=N1
• InChI: InChI=1S/C33H45N5O6S2.C26H33N7O3S2/c1-21-10-11-22(38(21)31(43)44-32(2,3)4)17-28(42)36-33(14-15-33)27(41)18-23(39)12-13-29-34-25(20-45-29)30-35-24(19-46-30)26(40)9-7-8-16-37(5)6;1-15-5-6-17(29-15)22-16(26(7-8-26)32-24(22)36)11-20(34)28-12-21-30-19(14-37-21)25-31-18(13-38-25)23(35)27-9-4-10-33(2)3/h17,19-21H,7-16,18H2,1-6H3,(H,36,42);13-15H,4-12H2,1-3H3,(H,27,35)(H,28,34)(H,32,36)/b22-17-;/t21-;15-/m00/s1
• InChIKey: ADGFTFKZQQQAKT-GUROQIAJSA-N
• XLogP: 8.13
• TPSA: 267.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.62
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide (CID 157078461) is tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide is C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)CCc3nc(-c4nc(C(=O)CCCCN(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.C[C@H]1CCC(C2=C(CC(=O)NCc3nc(-c4nc(C(=O)NCCCN(C)C)cs4)cs3)C3(CC3)NC2=O)=N1.

What is the InChIKey of tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is ADGFTFKZQQQAKT-GUROQIAJSA-N. The full InChI is InChI=1S/C33H45N5O6S2.C26H33N7O3S2/c1-21-10-11-22(38(21)31(43)44-32(2,3)4)17-28(42)36-33(14-15-33)27(41)18-23(39)12-13-29-34-25(20-45-29)30-35-24(19-46-30)26(40)9-7-8-16-37(5)6;1-15-5-6-17(29-15)22-16(26(7-8-26)32-24(22)36)11-20(34)28-12-21-30-19(14-37-21)25-31-18(13-38-25)23(35)27-9-4-10-33(2)3/h17,19-21H,7-16,18H2,1-6H3,(H,36,42);13-15H,4-12H2,1-3H3,(H,27,35)(H,28,34)(H,32,36)/b22-17-;/t21-;15-/m00/s1.

What are the key properties of tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide?

tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 1227.62 g/mol, XLogP of 8.13, 26 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;N-[3-(dimethylamino)propyl]-2-[2-[[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 157078461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).