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

C39H55N9O10S2 — CID 137452593

IUPACtert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]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(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C39H55N9O10S2/c1-22-11-12-23(48(22)35(55)58-38(8,9)10)17-28(51)47-39(13-14-39)26(49)18-27(50)42-19-29-43-25(21-59-29)31-44-24(20-60-31)30(52)40-15-16-41-32(45-33(53)56-36(2,3)4)46-34(54)57-37(5,6)7/h17,20-22H,11-16,18-19H2,1-10H3,(H,40,52)(H,42,50)(H,47,51)(H2,41,45,46,53,54)/b23-17-/t22-/m0/s1
InChIKeyJJXGDHSNWNZVBR-IWQUUTMOSA-N
MW874.06 g/mol
LogP4.93
Rot. Bonds12

About tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]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-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate (PubChem CID 137452593) has the molecular formula C39H55N9O10S2 and a molecular weight of 874.06 g/mol. Its IUPAC name is tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]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-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate
PubChem CID137452593
Molecular FormulaC39H55N9O10S2
Molecular Weight874.06 g/mol
Exact Mass873.35
IUPAC Nametert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]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(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C39H55N9O10S2/c1-22-11-12-23(48(22)35(55)58-38(8,9)10)17-28(51)47-39(13-14-39)26(49)18-27(50)42-19-29-43-25(21-59-29)31-44-24(20-60-31)30(52)40-15-16-41-32(45-33(53)56-36(2,3)4)46-34(54)57-37(5,6)7/h17,20-22H,11-16,18-19H2,1-10H3,(H,40,52)(H,42,50)(H,47,51)(H2,41,45,46,53,54)/b23-17-/t22-/m0/s1
InChIKeyJJXGDHSNWNZVBR-IWQUUTMOSA-N
XLogP4.93
TPSA248.71 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.06
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]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-[[1-[3-[[4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]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-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate (CID 137452593) is tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]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-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]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-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]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(NC(=O)OC(C)(C)C)NC(=O)OC(C)(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-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]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 JJXGDHSNWNZVBR-IWQUUTMOSA-N. The full InChI is InChI=1S/C39H55N9O10S2/c1-22-11-12-23(48(22)35(55)58-38(8,9)10)17-28(51)47-39(13-14-39)26(49)18-27(50)42-19-29-43-25(21-59-29)31-44-24(20-60-31)30(52)40-15-16-41-32(45-33(53)56-36(2,3)4)46-34(54)57-37(5,6)7/h17,20-22H,11-16,18-19H2,1-10H3,(H,40,52)(H,42,50)(H,47,51)(H2,41,45,46,53,54)/b23-17-/t22-/m0/s1.
What are the key properties of tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]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-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]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 874.06 g/mol, XLogP of 4.93, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]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 137452593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).