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

C41H59N9O10S2 — CID 137452573

IUPACtert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylcarbamoyl]-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)NCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C41H59N9O10S2/c1-24-13-14-25(50(24)37(57)60-40(8,9)10)19-30(53)49-41(15-16-41)28(51)20-29(52)44-21-31-45-27(23-61-31)33-46-26(22-62-33)32(54)42-17-11-12-18-43-34(47-35(55)58-38(2,3)4)48-36(56)59-39(5,6)7/h19,22-24H,11-18,20-21H2,1-10H3,(H,42,54)(H,44,52)(H,49,53)(H2,43,47,48,55,56)/b25-19-/t24-/m0/s1
InChIKeyLDNQQRWFSDUFLQ-IAZSPCOPSA-N
MW902.11 g/mol
LogP5.71
Rot. Bonds14

About tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylcarbamoyl]-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-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate (PubChem CID 137452573) has the molecular formula C41H59N9O10S2 and a molecular weight of 902.11 g/mol. Its IUPAC name is tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylcarbamoyl]-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-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate
PubChem CID137452573
Molecular FormulaC41H59N9O10S2
Molecular Weight902.11 g/mol
Exact Mass901.38
IUPAC Nametert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylcarbamoyl]-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)NCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C41H59N9O10S2/c1-24-13-14-25(50(24)37(57)60-40(8,9)10)19-30(53)49-41(15-16-41)28(51)20-29(52)44-21-31-45-27(23-61-31)33-46-26(22-62-33)32(54)42-17-11-12-18-43-34(47-35(55)58-38(2,3)4)48-36(56)59-39(5,6)7/h19,22-24H,11-18,20-21H2,1-10H3,(H,42,54)(H,44,52)(H,49,53)(H2,43,47,48,55,56)/b25-19-/t24-/m0/s1
InChIKeyLDNQQRWFSDUFLQ-IAZSPCOPSA-N
XLogP5.71
TPSA248.71 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.11
LogP ≤ 55.71
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-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylcarbamoyl]-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-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylcarbamoyl]-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-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate (CID 137452573) is tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylcarbamoyl]-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-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylcarbamoyl]-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-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylcarbamoyl]-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)NCCCCN=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-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methylamino]-3-oxopropanoyl]cyclopropyl]amino]-2-oxoethylidene]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is LDNQQRWFSDUFLQ-IAZSPCOPSA-N. The full InChI is InChI=1S/C41H59N9O10S2/c1-24-13-14-25(50(24)37(57)60-40(8,9)10)19-30(53)49-41(15-16-41)28(51)20-29(52)44-21-31-45-27(23-61-31)33-46-26(22-62-33)32(54)42-17-11-12-18-43-34(47-35(55)58-38(2,3)4)48-36(56)59-39(5,6)7/h19,22-24H,11-18,20-21H2,1-10H3,(H,42,54)(H,44,52)(H,49,53)(H2,43,47,48,55,56)/b25-19-/t24-/m0/s1.
What are the key properties of tert-butyl (2Z,5S)-2-[2-[[1-[3-[[4-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylcarbamoyl]-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-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylcarbamoyl]-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 902.11 g/mol, XLogP of 5.71, 14 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-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butylcarbamoyl]-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 137452573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).