tert-butyl (2S,5E)-2-methyl-5-[2-[[1-[3-[[4-[2-[4-[2-[[3-[1-[[(2E)-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate

C47H62N8O11S2 — CID 167508978

About tert-butyl (2S,5E)-2-methyl-5-[2-[[1-[3-[[4-[2-[4-[2-[[3-[1-[[(2E)-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate

tert-butyl (2S,5E)-2-methyl-5-[2-[[1-[3-[[4-[2-[4-[2-[[3-[1-[[(2E)-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate (PubChem CID 167508978) has the molecular formula C47H62N8O11S2 and a molecular weight of 979.19 g/mol. Its IUPAC name is tert-butyl (2S,5E)-2-methyl-5-[2-[[1-[3-[[4-[2-[4-[2-[[3-[1-[[(2E)-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5E)-2-methyl-5-[2-[[1-[3-[[4-[2-[4-[2-[[3-[1-[[(2E)-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate
• PubChem CID: 167508978
• Molecular Formula: C47H62N8O11S2
• Molecular Weight: 979.19 g/mol
• Exact Mass: 978.40
• IUPAC Name: tert-butyl (2S,5E)-2-methyl-5-[2-[[1-[3-[[4-[2-[4-[2-[[3-[1-[[(2E)-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate
• SMILES: CC1CC/C(=C\C(=O)NC2(C(=O)CC(=O)NCC(=O)c3csc(CCc4csc(CNC(=O)CC(=O)C5(NC(=O)/C=C6\CC[C@H](C)N6C(=O)OC(C)(C)C)CC5)n4)n3)CC2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C47H62N8O11S2/c1-27-9-12-30(54(27)42(63)65-44(3,4)5)19-38(61)52-46(15-16-46)34(57)21-36(59)48-23-33(56)32-26-68-40(51-32)14-11-29-25-67-41(50-29)24-49-37(60)22-35(58)47(17-18-47)53-39(62)20-31-13-10-28(2)55(31)43(64)66-45(6,7)8/h19-20,25-28H,9-18,21-24H2,1-8H3,(H,48,59)(H,49,60)(H,52,61)(H,53,62)/b30-19+,31-20+/t27?,28-/m0/s1
• InChIKey: FADINAZTPVVUQJ-XXUVOWGHSA-N
• XLogP: 5.12
• TPSA: 252.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.19
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 (2S,5E)-2-methyl-5-[2-[[1-[3-[[4-[2-[4-[2-[[3-[1-[[(2E)-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5E)-2-methyl-5-[2-[[1-[3-[[4-[2-[4-[2-[[3-[1-[[(2E)-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate (CID 167508978) is tert-butyl (2S,5E)-2-methyl-5-[2-[[1-[3-[[4-[2-[4-[2-[[3-[1-[[(2E)-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5E)-2-methyl-5-[2-[[1-[3-[[4-[2-[4-[2-[[3-[1-[[(2E)-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5E)-2-methyl-5-[2-[[1-[3-[[4-[2-[4-[2-[[3-[1-[[(2E)-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate is CC1CC/C(=C\C(=O)NC2(C(=O)CC(=O)NCC(=O)c3csc(CCc4csc(CNC(=O)CC(=O)C5(NC(=O)/C=C6\CC[C@H](C)N6C(=O)OC(C)(C)C)CC5)n4)n3)CC2)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,5E)-2-methyl-5-[2-[[1-[3-[[4-[2-[4-[2-[[3-[1-[[(2E)-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?

The InChIKey is FADINAZTPVVUQJ-XXUVOWGHSA-N. The full InChI is InChI=1S/C47H62N8O11S2/c1-27-9-12-30(54(27)42(63)65-44(3,4)5)19-38(61)52-46(15-16-46)34(57)21-36(59)48-23-33(56)32-26-68-40(51-32)14-11-29-25-67-41(50-29)24-49-37(60)22-35(58)47(17-18-47)53-39(62)20-31-13-10-28(2)55(31)43(64)66-45(6,7)8/h19-20,25-28H,9-18,21-24H2,1-8H3,(H,48,59)(H,49,60)(H,52,61)(H,53,62)/b30-19+,31-20+/t27?,28-/m0/s1.

What are the key properties of tert-butyl (2S,5E)-2-methyl-5-[2-[[1-[3-[[4-[2-[4-[2-[[3-[1-[[(2E)-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?

tert-butyl (2S,5E)-2-methyl-5-[2-[[1-[3-[[4-[2-[4-[2-[[3-[1-[[(2E)-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate has a molecular weight of 979.19 g/mol, XLogP of 5.12, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5E)-2-methyl-5-[2-[[1-[3-[[4-[2-[4-[2-[[3-[1-[[(2E)-2-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazol-2-yl]ethyl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167508978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).