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

C36H51N7O8S2 — CID 137452594

IUPACtert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate
SMILESC[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)NCCCCCNC(=O)OC(C)(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C36H51N7O8S2/c1-22-11-12-23(43(22)33(49)51-35(5,6)7)17-28(46)42-36(13-14-36)26(44)18-27(45)39-19-29-40-25(21-52-29)31-41-24(20-53-31)30(47)37-15-9-8-10-16-38-32(48)50-34(2,3)4/h17,20-22H,8-16,18-19H2,1-7H3,(H,37,47)(H,38,48)(H,39,45)(H,42,46)/b23-17-/t22-/m0/s1
InChIKeyJRDXRGZFYVVPCL-IWQUUTMOSA-N
MW773.98 g/mol
LogP5.22
Rot. Bonds15

About tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate (PubChem CID 137452594) has the molecular formula C36H51N7O8S2 and a molecular weight of 773.98 g/mol. Its IUPAC name is tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate
PubChem CID137452594
Molecular FormulaC36H51N7O8S2
Molecular Weight773.98 g/mol
Exact Mass773.32
IUPAC Nametert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate
SMILESC[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)NCc3nc(-c4nc(C(=O)NCCCCCNC(=O)OC(C)(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C36H51N7O8S2/c1-22-11-12-23(43(22)33(49)51-35(5,6)7)17-28(46)42-36(13-14-36)26(44)18-27(45)39-19-29-40-25(21-52-29)31-41-24(20-53-31)30(47)37-15-9-8-10-16-38-32(48)50-34(2,3)4/h17,20-22H,8-16,18-19H2,1-7H3,(H,37,47)(H,38,48)(H,39,45)(H,42,46)/b23-17-/t22-/m0/s1
InChIKeyJRDXRGZFYVVPCL-IWQUUTMOSA-N
XLogP5.22
TPSA198.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.98
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate (CID 137452594) is tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-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)NCCCCCNC(=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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate?
The InChIKey is JRDXRGZFYVVPCL-IWQUUTMOSA-N. The full InChI is InChI=1S/C36H51N7O8S2/c1-22-11-12-23(43(22)33(49)51-35(5,6)7)17-28(46)42-36(13-14-36)26(44)18-27(45)39-19-29-40-25(21-52-29)31-41-24(20-53-31)30(47)37-15-9-8-10-16-38-32(48)50-34(2,3)4/h17,20-22H,8-16,18-19H2,1-7H3,(H,37,47)(H,38,48)(H,39,45)(H,42,46)/b23-17-/t22-/m0/s1.
What are the key properties of tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[3-[[4-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-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 773.98 g/mol, XLogP of 5.22, 15 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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-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 137452594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).