(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

C40H55N7O5 — CID 171594068

About (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide

(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 171594068) has the molecular formula C40H55N7O5 and a molecular weight of 713.92 g/mol. Its IUPAC name is (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 171594068
• Molecular Formula: C40H55N7O5
• Molecular Weight: 713.92 g/mol
• Exact Mass: 713.43
• IUPAC Name: (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: C[C@@H](OCC1CCCCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CC2(CNC2)C1
• InChI: InChI=1S/C40H55N7O5/c1-27(52-19-29-12-8-5-9-13-29)33(37(51)45-22-39(23-45)20-41-21-39)43-34(48)32-18-44(24-40(32)25-46(26-40)36(50)31-14-38(31,2)3)35(49)30-15-42-47(17-30)16-28-10-6-4-7-11-28/h4,6-7,10-11,15,17,27,29,31-33,41H,5,8-9,12-14,16,18-26H2,1-3H3,(H,43,48)/t27-,31-,32+,33+/m1/s1
• InChIKey: BTQBSUBMZLIDEG-ZYCAPDFESA-N
• XLogP: 2.78
• TPSA: 129.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.92
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 171594068) is (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

What is the SMILES notation for (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The canonical SMILES for (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is C[C@@H](OCC1CCCCC1)[C@H](NC(=O)[C@@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CC2(CNC2)C1.

What is the InChIKey of (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

The InChIKey is BTQBSUBMZLIDEG-ZYCAPDFESA-N. The full InChI is InChI=1S/C40H55N7O5/c1-27(52-19-29-12-8-5-9-13-29)33(37(51)45-22-39(23-45)20-41-21-39)43-34(48)32-18-44(24-40(32)25-46(26-40)36(50)31-14-38(31,2)3)35(49)30-15-42-47(17-30)16-28-10-6-4-7-11-28/h4,6-7,10-11,15,17,27,29,31-33,41H,5,8-9,12-14,16,18-26H2,1-3H3,(H,43,48)/t27-,31-,32+,33+/m1/s1.

What are the key properties of (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide?

(5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 713.92 g/mol, XLogP of 2.78, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(2,6-diazaspiro[3.3]heptan-2-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 171594068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).