tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C76H143N9O13S4 — CID 158778702

About tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 158778702) has the molecular formula C76H143N9O13S4 and a molecular weight of 1519.30 g/mol. Its IUPAC name is tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 158778702
• Molecular Formula: C76H143N9O13S4
• Molecular Weight: 1519.30 g/mol
• Exact Mass: 1517.97
• IUPAC Name: tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)CCc3nc(-c4nc(C(=O)CCCN(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)CCc3nc(-c4nc(C(=O)O)cs4)cs3)CC2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H43N5O6S2.C27H32N4O7S2.17CH4/c1-20-9-10-21(37(20)30(42)43-31(2,3)4)16-27(41)35-32(13-14-32)26(40)17-22(38)11-12-28-33-24(19-44-28)29-34-23(18-45-29)25(39)8-7-15-36(5)6;1-15-5-6-16(31(15)25(37)38-26(2,3)4)11-21(34)30-27(9-10-27)20(33)12-17(32)7-8-22-28-18(13-39-22)23-29-19(14-40-23)24(35)36;;;;;;;;;;;;;;;;;/h16,18-20H,7-15,17H2,1-6H3,(H,35,41);11,13-15H,5-10,12H2,1-4H3,(H,30,34)(H,35,36);17*1H4/b21-16-;16-11-;;;;;;;;;;;;;;;;;/t20-;15-;;;;;;;;;;;;;;;;;/m00................./s1
• InChIKey: IQUJPARNEWIZGX-CZGRXLAOSA-N
• XLogP: 20.40
• TPSA: 294.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.30
LogP ≤ 5	20.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 158778702) is tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)CCc3nc(-c4nc(C(=O)CCCN(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)CCc3nc(-c4nc(C(=O)O)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is IQUJPARNEWIZGX-CZGRXLAOSA-N. The full InChI is InChI=1S/C32H43N5O6S2.C27H32N4O7S2.17CH4/c1-20-9-10-21(37(20)30(42)43-31(2,3)4)16-27(41)35-32(13-14-32)26(40)17-22(38)11-12-28-33-24(19-44-28)29-34-23(18-45-29)25(39)8-7-15-36(5)6;1-15-5-6-16(31(15)25(37)38-26(2,3)4)11-21(34)30-27(9-10-27)20(33)12-17(32)7-8-22-28-18(13-39-22)23-29-19(14-40-23)24(35)36;;;;;;;;;;;;;;;;;/h16,18-20H,7-15,17H2,1-6H3,(H,35,41);11,13-15H,5-10,12H2,1-4H3,(H,30,34)(H,35,36);17*1H4/b21-16-;16-11-;;;;;;;;;;;;;;;;;/t20-;15-;;;;;;;;;;;;;;;;;/m00................./s1.

What are the key properties of tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1519.30 g/mol, XLogP of 20.40, 24 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2Z,5S)-2-[2-[[1-[5-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158778702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).