N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

C41H50N6O5 — CID 171593743

About N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 171593743) has the molecular formula C41H50N6O5 and a molecular weight of 706.89 g/mol. Its IUPAC name is N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 171593743
• Molecular Formula: C41H50N6O5
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.38
• IUPAC Name: N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: C[C@@H](OCc1ccccc1)[C@H](NC(=O)C1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CC2(CCC2)C1
• InChI: InChI=1S/C41H50N6O5/c1-28(52-22-30-13-8-5-9-14-30)34(38(51)45-23-40(24-45)15-10-16-40)43-35(48)33-21-44(25-41(33)26-46(27-41)37(50)32-17-39(32,2)3)36(49)31-18-42-47(20-31)19-29-11-6-4-7-12-29/h4-9,11-14,18,20,28,32-34H,10,15-17,19,21-27H2,1-3H3,(H,43,48)/t28-,32-,33?,34+/m1/s1
• InChIKey: VBHUHCITSDNPCI-FQUYOTINSA-N
• XLogP: 3.98
• TPSA: 117.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 171593743) is N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

What is the SMILES notation for N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The canonical SMILES for N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is C[C@@H](OCc1ccccc1)[C@H](NC(=O)C1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CC2(CCC2)C1.

What is the InChIKey of N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The InChIKey is VBHUHCITSDNPCI-FQUYOTINSA-N. The full InChI is InChI=1S/C41H50N6O5/c1-28(52-22-30-13-8-5-9-14-30)34(38(51)45-23-40(24-45)15-10-16-40)43-35(48)33-21-44(25-41(33)26-46(27-41)37(50)32-17-39(32,2)3)36(49)31-18-42-47(20-31)19-29-11-6-4-7-12-29/h4-9,11-14,18,20,28,32-34H,10,15-17,19,21-27H2,1-3H3,(H,43,48)/t28-,32-,33?,34+/m1/s1.

What are the key properties of N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 706.89 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(2-azaspiro[3.3]heptan-2-yl)-1-oxo-3-phenylmethoxybutan-2-yl]-7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 171593743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).