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

C30H41N7O6S2 — CID 137452562

IUPACtert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)NCCN(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H41N7O6S2/c1-18-7-8-19(37(18)28(42)43-29(2,3)4)13-24(40)35-30(9-10-30)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(5)6/h13,16-18H,7-12,14-15H2,1-6H3,(H,31,41)(H,32,39)(H,35,40)/b19-13-/t18-/m0/s1
InChIKeyBRAUAPVSTFPJGT-UZNZLNSGSA-N
MW659.84 g/mol
LogP3.09
Rot. Bonds12

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

tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate (PubChem CID 137452562) has the molecular formula C30H41N7O6S2 and a molecular weight of 659.84 g/mol. Its IUPAC name is tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate
PubChem CID137452562
Molecular FormulaC30H41N7O6S2
Molecular Weight659.84 g/mol
Exact Mass659.26
IUPAC Nametert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)NCCN(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H41N7O6S2/c1-18-7-8-19(37(18)28(42)43-29(2,3)4)13-24(40)35-30(9-10-30)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(5)6/h13,16-18H,7-12,14-15H2,1-6H3,(H,31,41)(H,32,39)(H,35,40)/b19-13-/t18-/m0/s1
InChIKeyBRAUAPVSTFPJGT-UZNZLNSGSA-N
XLogP3.09
TPSA162.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.84
LogP ≤ 53.09
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-[[1-[3-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate (CID 137452562) is tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate is C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)NCCN(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is BRAUAPVSTFPJGT-UZNZLNSGSA-N. The full InChI is InChI=1S/C30H41N7O6S2/c1-18-7-8-19(37(18)28(42)43-29(2,3)4)13-24(40)35-30(9-10-30)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(5)6/h13,16-18H,7-12,14-15H2,1-6H3,(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-[[1-[3-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 659.84 g/mol, XLogP of 3.09, 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-[[1-[3-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 137452562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).