tert-butyl (2Z,5S)-2-[2-[[7-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methyl-3,5-dioxoheptan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[6-methyl-6-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]-3,5-dioxoheptyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

C60H83N9O13S14 — CID 159394569

About tert-butyl (2Z,5S)-2-[2-[[7-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methyl-3,5-dioxoheptan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[6-methyl-6-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]-3,5-dioxoheptyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

tert-butyl (2Z,5S)-2-[2-[[7-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methyl-3,5-dioxoheptan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[6-methyl-6-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]-3,5-dioxoheptyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (PubChem CID 159394569) has the molecular formula C60H83N9O13S14 and a molecular weight of 1587.31 g/mol. Its IUPAC name is tert-butyl (2Z,5S)-2-[2-[[7-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methyl-3,5-dioxoheptan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[6-methyl-6-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]-3,5-dioxoheptyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

Molecular Properties

• Compound Name: tert-butyl (2Z,5S)-2-[2-[[7-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methyl-3,5-dioxoheptan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[6-methyl-6-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]-3,5-dioxoheptyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• PubChem CID: 159394569
• Molecular Formula: C60H83N9O13S14
• Molecular Weight: 1587.31 g/mol
• Exact Mass: 1585.22
• IUPAC Name: tert-butyl (2Z,5S)-2-[2-[[7-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methyl-3,5-dioxoheptan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[6-methyl-6-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]-3,5-dioxoheptyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• SMILES: C.C[C@H]1CC/C(=C/C(=O)NC(C)(C)C(=O)CC(=O)CCc2nc(-c3nc(C(=O)CCCN(C)C)cs3)cs2)N1C(=O)OC(C)(C)C.C[C@H]1CC/C(=C/C(=O)NC(C)(C)C(=O)CC(=O)CCc2nc(-c3nc(C(=O)O)cs3)cs2)N1C(=O)OC(C)(C)C.S=S=S=S=S=S=S=S=S=S
• InChI: InChI=1S/C32H45N5O6S2.C27H34N4O7S2.CH4.S10/c1-20-11-12-21(37(20)30(42)43-31(2,3)4)16-27(41)35-32(5,6)26(40)17-22(38)13-14-28-33-24(19-44-28)29-34-23(18-45-29)25(39)10-9-15-36(7)8;1-15-7-8-16(31(15)25(37)38-26(2,3)4)11-21(34)30-27(5,6)20(33)12-17(32)9-10-22-28-18(13-39-22)23-29-19(14-40-23)24(35)36;;1-3-5-7-9-10-8-6-4-2/h16,18-20H,9-15,17H2,1-8H3,(H,35,41);11,13-15H,7-10,12H2,1-6H3,(H,30,34)(H,35,36);1H4;/b21-16-;16-11-;;/t20-;15-;;/m00../s1
• InChIKey: LMNXATXEHHFMML-JYGYKMNQSA-N
• XLogP: 10.69
• TPSA: 294.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.31
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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-[[7-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methyl-3,5-dioxoheptan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[6-methyl-6-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]-3,5-dioxoheptyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The IUPAC name of tert-butyl (2Z,5S)-2-[2-[[7-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methyl-3,5-dioxoheptan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[6-methyl-6-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]-3,5-dioxoheptyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (CID 159394569) is tert-butyl (2Z,5S)-2-[2-[[7-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methyl-3,5-dioxoheptan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[6-methyl-6-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]-3,5-dioxoheptyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

What is the SMILES notation for tert-butyl (2Z,5S)-2-[2-[[7-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methyl-3,5-dioxoheptan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[6-methyl-6-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]-3,5-dioxoheptyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The canonical SMILES for tert-butyl (2Z,5S)-2-[2-[[7-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methyl-3,5-dioxoheptan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[6-methyl-6-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]-3,5-dioxoheptyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is C.C[C@H]1CC/C(=C/C(=O)NC(C)(C)C(=O)CC(=O)CCc2nc(-c3nc(C(=O)CCCN(C)C)cs3)cs2)N1C(=O)OC(C)(C)C.C[C@H]1CC/C(=C/C(=O)NC(C)(C)C(=O)CC(=O)CCc2nc(-c3nc(C(=O)O)cs3)cs2)N1C(=O)OC(C)(C)C.S=S=S=S=S=S=S=S=S=S.

What is the InChIKey of tert-butyl (2Z,5S)-2-[2-[[7-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methyl-3,5-dioxoheptan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[6-methyl-6-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]-3,5-dioxoheptyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The InChIKey is LMNXATXEHHFMML-JYGYKMNQSA-N. The full InChI is InChI=1S/C32H45N5O6S2.C27H34N4O7S2.CH4.S10/c1-20-11-12-21(37(20)30(42)43-31(2,3)4)16-27(41)35-32(5,6)26(40)17-22(38)13-14-28-33-24(19-44-28)29-34-23(18-45-29)25(39)10-9-15-36(7)8;1-15-7-8-16(31(15)25(37)38-26(2,3)4)11-21(34)30-27(5,6)20(33)12-17(32)9-10-22-28-18(13-39-22)23-29-19(14-40-23)24(35)36;;1-3-5-7-9-10-8-6-4-2/h16,18-20H,9-15,17H2,1-8H3,(H,35,41);11,13-15H,7-10,12H2,1-6H3,(H,30,34)(H,35,36);1H4;/b21-16-;16-11-;;/t20-;15-;;/m00../s1.

What are the key properties of tert-butyl (2Z,5S)-2-[2-[[7-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methyl-3,5-dioxoheptan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[6-methyl-6-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]-3,5-dioxoheptyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

tert-butyl (2Z,5S)-2-[2-[[7-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methyl-3,5-dioxoheptan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[6-methyl-6-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]-3,5-dioxoheptyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane has a molecular weight of 1587.31 g/mol, XLogP of 10.69, 24 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2Z,5S)-2-[2-[[7-[4-[4-[4-(dimethylamino)butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-methyl-3,5-dioxoheptan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate;methane;2-[2-[6-methyl-6-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]-3,5-dioxoheptyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is sourced from PubChem (CID 159394569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).