tert-butyl (2E)-2-[2-[[5-[[4-[2-[4-[2-[[4-[[(2E)-2-(5-methylpyrrolidin-2-ylidene)acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate

C39H52N8O9S2 — CID 167508985

About tert-butyl (2E)-2-[2-[[5-[[4-[2-[4-[2-[[4-[[(2E)-2-(5-methylpyrrolidin-2-ylidene)acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate

tert-butyl (2E)-2-[2-[[5-[[4-[2-[4-[2-[[4-[[(2E)-2-(5-methylpyrrolidin-2-ylidene)acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate (PubChem CID 167508985) has the molecular formula C39H52N8O9S2 and a molecular weight of 841.03 g/mol. Its IUPAC name is tert-butyl (2E)-2-[2-[[5-[[4-[2-[4-[2-[[4-[[(2E)-2-(5-methylpyrrolidin-2-ylidene)acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2E)-2-[2-[[5-[[4-[2-[4-[2-[[4-[[(2E)-2-(5-methylpyrrolidin-2-ylidene)acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate
• PubChem CID: 167508985
• Molecular Formula: C39H52N8O9S2
• Molecular Weight: 841.03 g/mol
• Exact Mass: 840.33
• IUPAC Name: tert-butyl (2E)-2-[2-[[5-[[4-[2-[4-[2-[[4-[[(2E)-2-(5-methylpyrrolidin-2-ylidene)acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate
• SMILES: CC1CC/C(=C\C(=O)NC(C)C(=O)CC(=O)NCC(=O)c2csc(CCc3csc(CNC(=O)CC(=O)C(C)NC(=O)/C=C4\CCCN4C(=O)OC(C)(C)C)n3)n2)N1
• InChI: InChI=1S/C39H52N8O9S2/c1-22-9-10-25(42-22)14-34(53)43-23(2)29(48)16-32(51)40-18-31(50)28-21-58-36(46-28)12-11-26-20-57-37(45-26)19-41-33(52)17-30(49)24(3)44-35(54)15-27-8-7-13-47(27)38(55)56-39(4,5)6/h14-15,20-24,42H,7-13,16-19H2,1-6H3,(H,40,51)(H,41,52)(H,43,53)(H,44,54)/b25-14+,27-15+
• InChIKey: BKRTVESIMKHOAV-GTJUSSHHSA-N
• XLogP: 2.80
• TPSA: 234.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.03
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 (2E)-2-[2-[[5-[[4-[2-[4-[2-[[4-[[(2E)-2-(5-methylpyrrolidin-2-ylidene)acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2E)-2-[2-[[5-[[4-[2-[4-[2-[[4-[[(2E)-2-(5-methylpyrrolidin-2-ylidene)acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate (CID 167508985) is tert-butyl (2E)-2-[2-[[5-[[4-[2-[4-[2-[[4-[[(2E)-2-(5-methylpyrrolidin-2-ylidene)acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2E)-2-[2-[[5-[[4-[2-[4-[2-[[4-[[(2E)-2-(5-methylpyrrolidin-2-ylidene)acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2E)-2-[2-[[5-[[4-[2-[4-[2-[[4-[[(2E)-2-(5-methylpyrrolidin-2-ylidene)acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate is CC1CC/C(=C\C(=O)NC(C)C(=O)CC(=O)NCC(=O)c2csc(CCc3csc(CNC(=O)CC(=O)C(C)NC(=O)/C=C4\CCCN4C(=O)OC(C)(C)C)n3)n2)N1.

What is the InChIKey of tert-butyl (2E)-2-[2-[[5-[[4-[2-[4-[2-[[4-[[(2E)-2-(5-methylpyrrolidin-2-ylidene)acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?

The InChIKey is BKRTVESIMKHOAV-GTJUSSHHSA-N. The full InChI is InChI=1S/C39H52N8O9S2/c1-22-9-10-25(42-22)14-34(53)43-23(2)29(48)16-32(51)40-18-31(50)28-21-58-36(46-28)12-11-26-20-57-37(45-26)19-41-33(52)17-30(49)24(3)44-35(54)15-27-8-7-13-47(27)38(55)56-39(4,5)6/h14-15,20-24,42H,7-13,16-19H2,1-6H3,(H,40,51)(H,41,52)(H,43,53)(H,44,54)/b25-14+,27-15+.

What are the key properties of tert-butyl (2E)-2-[2-[[5-[[4-[2-[4-[2-[[4-[[(2E)-2-(5-methylpyrrolidin-2-ylidene)acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?

tert-butyl (2E)-2-[2-[[5-[[4-[2-[4-[2-[[4-[[(2E)-2-(5-methylpyrrolidin-2-ylidene)acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate has a molecular weight of 841.03 g/mol, XLogP of 2.80, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2E)-2-[2-[[5-[[4-[2-[4-[2-[[4-[[(2E)-2-(5-methylpyrrolidin-2-ylidene)acetyl]amino]-3-oxopentanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167508985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).