tert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate

C46H66N8O11S2 — CID 167508989

IUPACtert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate
SMILESCNC(C)C(=O)CC(=O)NCc1nc(CCc2nc(C(=O)CNC(=O)CC(=O)C(C)NC(=O)/C=C3\CCC(C)N3C(=O)OC(C)(C)C)cs2)cs1.C[C@H]1CC/C(=C\C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C34H47N7O8S2.C12H19NO3/c1-19-8-10-23(41(19)33(48)49-34(4,5)6)12-30(47)38-21(3)26(43)14-28(45)36-15-27(44)24-18-51-31(40-24)11-9-22-17-50-32(39-22)16-37-29(46)13-25(42)20(2)35-7;1-9-5-6-10(7-8-14)13(9)11(15)16-12(2,3)4/h12,17-21,35H,8-11,13-16H2,1-7H3,(H,36,45)(H,37,46)(H,38,47);7-9H,5-6H2,1-4H3/b23-12+;10-7+/t;9-/m.0/s1
InChIKeyPORRTCZCDALWRM-DNAKZPTASA-N
MW971.21 g/mol
LogP5.12
Rot. Bonds18

About tert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate

tert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate (PubChem CID 167508989) has the molecular formula C46H66N8O11S2 and a molecular weight of 971.21 g/mol. Its IUPAC name is tert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate
PubChem CID167508989
Molecular FormulaC46H66N8O11S2
Molecular Weight971.21 g/mol
Exact Mass970.43
IUPAC Nametert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate
SMILESCNC(C)C(=O)CC(=O)NCc1nc(CCc2nc(C(=O)CNC(=O)CC(=O)C(C)NC(=O)/C=C3\CCC(C)N3C(=O)OC(C)(C)C)cs2)cs1.C[C@H]1CC/C(=C\C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C34H47N7O8S2.C12H19NO3/c1-19-8-10-23(41(19)33(48)49-34(4,5)6)12-30(47)38-21(3)26(43)14-28(45)36-15-27(44)24-18-51-31(40-24)11-9-22-17-50-32(39-22)16-37-29(46)13-25(42)20(2)35-7;1-9-5-6-10(7-8-14)13(9)11(15)16-12(2,3)4/h12,17-21,35H,8-11,13-16H2,1-7H3,(H,36,45)(H,37,46)(H,38,47);7-9H,5-6H2,1-4H3/b23-12+;10-7+/t;9-/m.0/s1
InChIKeyPORRTCZCDALWRM-DNAKZPTASA-N
XLogP5.12
TPSA252.47 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.21
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate (CID 167508989) is tert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate is CNC(C)C(=O)CC(=O)NCc1nc(CCc2nc(C(=O)CNC(=O)CC(=O)C(C)NC(=O)/C=C3\CCC(C)N3C(=O)OC(C)(C)C)cs2)cs1.C[C@H]1CC/C(=C\C=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate?
The InChIKey is PORRTCZCDALWRM-DNAKZPTASA-N. The full InChI is InChI=1S/C34H47N7O8S2.C12H19NO3/c1-19-8-10-23(41(19)33(48)49-34(4,5)6)12-30(47)38-21(3)26(43)14-28(45)36-15-27(44)24-18-51-31(40-24)11-9-22-17-50-32(39-22)16-37-29(46)13-25(42)20(2)35-7;1-9-5-6-10(7-8-14)13(9)11(15)16-12(2,3)4/h12,17-21,35H,8-11,13-16H2,1-7H3,(H,36,45)(H,37,46)(H,38,47);7-9H,5-6H2,1-4H3/b23-12+;10-7+/t;9-/m.0/s1.
What are the key properties of tert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate?
tert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate has a molecular weight of 971.21 g/mol, XLogP of 5.12, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5E)-2-methyl-5-[2-[[5-[[2-[2-[2-[2-[[[4-(methylamino)-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]ethyl]-1,3-thiazol-4-yl]-2-oxoethyl]amino]-3,5-dioxopentan-2-yl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;tert-butyl (2S,5E)-2-methyl-5-(2-oxoethylidene)pyrrolidine-1-carboxylate is sourced from PubChem (CID 167508989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).