tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate

C33H45N7O8S2 — CID 137452596

About tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate

tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate (PubChem CID 137452596) has the molecular formula C33H45N7O8S2 and a molecular weight of 731.90 g/mol. Its IUPAC name is tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate
• PubChem CID: 137452596
• Molecular Formula: C33H45N7O8S2
• Molecular Weight: 731.90 g/mol
• Exact Mass: 731.28
• IUPAC Name: tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate
• SMILES: C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)NCCNC(=O)OC(C)(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H45N7O8S2/c1-19-8-9-20(40(19)30(46)48-32(5,6)7)14-25(43)39-33(10-11-33)23(41)15-24(42)36-16-26-37-22(18-49-26)28-38-21(17-50-28)27(44)34-12-13-35-29(45)47-31(2,3)4/h14,17-19H,8-13,15-16H2,1-7H3,(H,34,44)(H,35,45)(H,36,42)(H,39,43)/b20-14-/t19-/m0/s1
• InChIKey: RSJUDLPVHDIMDX-QIYXJHPLSA-N
• XLogP: 4.05
• TPSA: 198.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.90
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate (CID 137452596) is tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate is C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)NCCNC(=O)OC(C)(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?

The InChIKey is RSJUDLPVHDIMDX-QIYXJHPLSA-N. The full InChI is InChI=1S/C33H45N7O8S2/c1-19-8-9-20(40(19)30(46)48-32(5,6)7)14-25(43)39-33(10-11-33)23(41)15-24(42)36-16-26-37-22(18-49-26)28-38-21(17-50-28)27(44)34-12-13-35-29(45)47-31(2,3)4/h14,17-19H,8-13,15-16H2,1-7H3,(H,34,44)(H,35,45)(H,36,42)(H,39,43)/b20-14-/t19-/m0/s1.

What are the key properties of tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?

tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate has a molecular weight of 731.90 g/mol, XLogP of 4.05, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137452596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).