ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate

C35H49N9O6S — CID 155786964

IUPACethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1CCCCCc1c(C)nn(CC)c1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C35H49N9O6S/c1-8-43-28(25(23(4)41-43)15-11-10-13-18-44-26(19-22(3)40-44)32(47)49-9-2)31(46)39-33-42(17-14-12-16-37-34(48)50-35(5,6)7)30-27(51-33)20-24(21-38-30)29(36)45/h19-21H,8-18H2,1-7H3,(H2,36,45)(H,37,48)/b39-33-
InChIKeyPUKPJNFADHBCBS-SCURRHDHSA-N
MW723.90 g/mol
LogP4.86
Rot. Bonds16

About ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate

ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate (PubChem CID 155786964) has the molecular formula C35H49N9O6S and a molecular weight of 723.90 g/mol. Its IUPAC name is ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate
PubChem CID155786964
Molecular FormulaC35H49N9O6S
Molecular Weight723.90 g/mol
Exact Mass723.35
IUPAC Nameethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1CCCCCc1c(C)nn(CC)c1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C35H49N9O6S/c1-8-43-28(25(23(4)41-43)15-11-10-13-18-44-26(19-22(3)40-44)32(47)49-9-2)31(46)39-33-42(17-14-12-16-37-34(48)50-35(5,6)7)30-27(51-33)20-24(21-38-30)29(36)45/h19-21H,8-18H2,1-7H3,(H2,36,45)(H,37,48)/b39-33-
InChIKeyPUKPJNFADHBCBS-SCURRHDHSA-N
XLogP4.86
TPSA190.61 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.90
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate (CID 155786964) is ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)nn1CCCCCc1c(C)nn(CC)c1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is PUKPJNFADHBCBS-SCURRHDHSA-N. The full InChI is InChI=1S/C35H49N9O6S/c1-8-43-28(25(23(4)41-43)15-11-10-13-18-44-26(19-22(3)40-44)32(47)49-9-2)31(46)39-33-42(17-14-12-16-37-34(48)50-35(5,6)7)30-27(51-33)20-24(21-38-30)29(36)45/h19-21H,8-18H2,1-7H3,(H2,36,45)(H,37,48)/b39-33-.
What are the key properties of ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate?
ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 723.90 g/mol, XLogP of 4.86, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[5-[[6-carbamoyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-[1,3]thiazolo[4,5-b]pyridin-2-ylidene]carbamoyl]-1-ethyl-3-methylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 155786964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).