ethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate

C37H45N5O7 — CID 121305073

IUPACethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate
SMILESCCOC(=O)c1cccc(C#CC[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)N2CCC3=NN(C)C(=O)[C@]3(Cc3ccccc3)C2)c1
InChIInChI=1S/C37H45N5O7/c1-8-48-31(44)27-18-12-16-25(22-27)17-13-19-28(38-32(45)36(5,6)39-34(47)49-35(2,3)4)30(43)42-21-20-29-37(24-42,33(46)41(7)40-29)23-26-14-10-9-11-15-26/h9-12,14-16,18,22,28H,8,19-21,23-24H2,1-7H3,(H,38,45)(H,39,47)/t28-,37-/m1/s1
InChIKeyMSRMEYZELQXCNY-KWXDVARASA-N
MW671.80 g/mol
LogP3.68
Rot. Bonds9

About ethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate

ethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate (PubChem CID 121305073) has the molecular formula C37H45N5O7 and a molecular weight of 671.80 g/mol. Its IUPAC name is ethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate
PubChem CID121305073
Molecular FormulaC37H45N5O7
Molecular Weight671.80 g/mol
Exact Mass671.33
IUPAC Nameethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate
SMILESCCOC(=O)c1cccc(C#CC[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)N2CCC3=NN(C)C(=O)[C@]3(Cc3ccccc3)C2)c1
InChIInChI=1S/C37H45N5O7/c1-8-48-31(44)27-18-12-16-25(22-27)17-13-19-28(38-32(45)36(5,6)39-34(47)49-35(2,3)4)30(43)42-21-20-29-37(24-42,33(46)41(7)40-29)23-26-14-10-9-11-15-26/h9-12,14-16,18,22,28H,8,19-21,23-24H2,1-7H3,(H,38,45)(H,39,47)/t28-,37-/m1/s1
InChIKeyMSRMEYZELQXCNY-KWXDVARASA-N
XLogP3.68
TPSA146.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.80
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate?
The IUPAC name of ethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate (CID 121305073) is ethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate.
What is the SMILES notation for ethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate?
The canonical SMILES for ethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate is CCOC(=O)c1cccc(C#CC[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)N2CCC3=NN(C)C(=O)[C@]3(Cc3ccccc3)C2)c1.
What is the InChIKey of ethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate?
The InChIKey is MSRMEYZELQXCNY-KWXDVARASA-N. The full InChI is InChI=1S/C37H45N5O7/c1-8-48-31(44)27-18-12-16-25(22-27)17-13-19-28(38-32(45)36(5,6)39-34(47)49-35(2,3)4)30(43)42-21-20-29-37(24-42,33(46)41(7)40-29)23-26-14-10-9-11-15-26/h9-12,14-16,18,22,28H,8,19-21,23-24H2,1-7H3,(H,38,45)(H,39,47)/t28-,37-/m1/s1.
What are the key properties of ethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate?
ethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate has a molecular weight of 671.80 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4R)-5-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopent-1-ynyl]benzoate is sourced from PubChem (CID 121305073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).