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-ethylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate

C34H47N9O6S — CID 155786923

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-ethylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1CCCCCc1cnn(CC)c1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C34H47N9O6S/c1-7-42-27(23(21-38-42)14-10-9-12-17-43-25(18-22(3)40-43)31(46)48-8-2)30(45)39-32-41(16-13-11-15-36-33(47)49-34(4,5)6)29-26(50-32)19-24(20-37-29)28(35)44/h18-21H,7-17H2,1-6H3,(H2,35,44)(H,36,47)/b39-32-
InChIKeyWDZKESXNRTXHKC-IJGATTDUSA-N
MW709.87 g/mol
LogP4.55
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-ethylpyrazol-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-ethylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate (PubChem CID 155786923) has the molecular formula C34H47N9O6S and a molecular weight of 709.87 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-ethylpyrazol-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-ethylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate
PubChem CID155786923
Molecular FormulaC34H47N9O6S
Molecular Weight709.87 g/mol
Exact Mass709.34
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-ethylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1CCCCCc1cnn(CC)c1C(=O)/N=c1\sc2cc(C(N)=O)cnc2n1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C34H47N9O6S/c1-7-42-27(23(21-38-42)14-10-9-12-17-43-25(18-22(3)40-43)31(46)48-8-2)30(45)39-32-41(16-13-11-15-36-33(47)49-34(4,5)6)29-26(50-32)19-24(20-37-29)28(35)44/h18-21H,7-17H2,1-6H3,(H2,35,44)(H,36,47)/b39-32-
InChIKeyWDZKESXNRTXHKC-IJGATTDUSA-N
XLogP4.55
TPSA190.61 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.87
LogP ≤ 54.55
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-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate (CID 155786923) 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-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)nn1CCCCCc1cnn(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-ethylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is WDZKESXNRTXHKC-IJGATTDUSA-N. The full InChI is InChI=1S/C34H47N9O6S/c1-7-42-27(23(21-38-42)14-10-9-12-17-43-25(18-22(3)40-43)31(46)48-8-2)30(45)39-32-41(16-13-11-15-36-33(47)49-34(4,5)6)29-26(50-32)19-24(20-37-29)28(35)44/h18-21H,7-17H2,1-6H3,(H2,35,44)(H,36,47)/b39-32-.
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-ethylpyrazol-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-ethylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 709.87 g/mol, XLogP of 4.55, 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-ethylpyrazol-4-yl]pentyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 155786923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).