tert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate

C30H43N7O6S2 — CID 137452565

IUPACtert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC/C(=C/C(=O)NC(C)(C)C(=O)CC(=O)NCc2nc(-c3nc(C(=O)NCCN(C)C)cs3)cs2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H43N7O6S2/c1-18-9-10-19(37(18)28(42)43-29(2,3)4)13-24(40)35-30(5,6)22(38)14-23(39)32-15-25-33-21(17-44-25)27-34-20(16-45-27)26(41)31-11-12-36(7)8/h13,16-18H,9-12,14-15H2,1-8H3,(H,31,41)(H,32,39)(H,35,40)/b19-13-/t18-/m0/s1
InChIKeyUNKRNKLCOVQBRP-UZNZLNSGSA-N
MW661.85 g/mol
LogP3.33
Rot. Bonds12

About tert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate

tert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate (PubChem CID 137452565) has the molecular formula C30H43N7O6S2 and a molecular weight of 661.85 g/mol. Its IUPAC name is tert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate
PubChem CID137452565
Molecular FormulaC30H43N7O6S2
Molecular Weight661.85 g/mol
Exact Mass661.27
IUPAC Nametert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC/C(=C/C(=O)NC(C)(C)C(=O)CC(=O)NCc2nc(-c3nc(C(=O)NCCN(C)C)cs3)cs2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H43N7O6S2/c1-18-9-10-19(37(18)28(42)43-29(2,3)4)13-24(40)35-30(5,6)22(38)14-23(39)32-15-25-33-21(17-44-25)27-34-20(16-45-27)26(41)31-11-12-36(7)8/h13,16-18H,9-12,14-15H2,1-8H3,(H,31,41)(H,32,39)(H,35,40)/b19-13-/t18-/m0/s1
InChIKeyUNKRNKLCOVQBRP-UZNZLNSGSA-N
XLogP3.33
TPSA162.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.85
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate (CID 137452565) is tert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate is C[C@H]1CC/C(=C/C(=O)NC(C)(C)C(=O)CC(=O)NCc2nc(-c3nc(C(=O)NCCN(C)C)cs3)cs2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is UNKRNKLCOVQBRP-UZNZLNSGSA-N. The full InChI is InChI=1S/C30H43N7O6S2/c1-18-9-10-19(37(18)28(42)43-29(2,3)4)13-24(40)35-30(5,6)22(38)14-23(39)32-15-25-33-21(17-44-25)27-34-20(16-45-27)26(41)31-11-12-36(7)8/h13,16-18H,9-12,14-15H2,1-8H3,(H,31,41)(H,32,39)(H,35,40)/b19-13-/t18-/m0/s1.
What are the key properties of tert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 661.85 g/mol, XLogP of 3.33, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z,5S)-2-[2-[[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-2-methyl-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 137452565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).