ethyl 2-[(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 121305097

About ethyl 2-[(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 2-[(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 121305097) has the molecular formula C37H45N5O7 and a molecular weight of 671.80 g/mol. Its IUPAC name is ethyl 2-[(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 Name: ethyl 2-[(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: 121305097
• Molecular Formula: C37H45N5O7
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.33
• IUPAC Name: ethyl 2-[(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
• SMILES: CCOC(=O)c1ccccc1C#CC[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)N1CCC2=NN(C)C(=O)[C@]2(Cc2ccccc2)C1
• InChI: InChI=1S/C37H45N5O7/c1-8-48-31(44)27-19-13-12-17-26(27)18-14-20-28(38-32(45)36(5,6)39-34(47)49-35(2,3)4)30(43)42-22-21-29-37(24-42,33(46)41(7)40-29)23-25-15-10-9-11-16-25/h9-13,15-17,19,28H,8,20-24H2,1-7H3,(H,38,45)(H,39,47)/t28-,37-/m1/s1
• InChIKey: HDBIRBGUAJYKIN-KWXDVARASA-N
• XLogP: 3.68
• TPSA: 146.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(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 2-[(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 121305097) is ethyl 2-[(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 2-[(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 2-[(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)c1ccccc1C#CC[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)N1CCC2=NN(C)C(=O)[C@]2(Cc2ccccc2)C1.

What is the InChIKey of ethyl 2-[(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 HDBIRBGUAJYKIN-KWXDVARASA-N. The full InChI is InChI=1S/C37H45N5O7/c1-8-48-31(44)27-19-13-12-17-26(27)18-14-20-28(38-32(45)36(5,6)39-34(47)49-35(2,3)4)30(43)42-22-21-29-37(24-42,33(46)41(7)40-29)23-25-15-10-9-11-16-25/h9-13,15-17,19,28H,8,20-24H2,1-7H3,(H,38,45)(H,39,47)/t28-,37-/m1/s1.

What are the key properties of ethyl 2-[(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 2-[(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 2-[(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 121305097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).