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

C29H38N6O5 — CID 164604102

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

(5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164604102) has the molecular formula C29H38N6O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is (5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: (5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 164604102
• Molecular Formula: C29H38N6O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.29
• IUPAC Name: (5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• SMILES: CNC(=O)[C@@H](NC(=O)[C@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)C1CC1(C)C)C2)[C@@H](C)O
• InChI: InChI=1S/C29H38N6O5/c1-18(36)23(25(38)30-4)32-24(37)22-14-33(15-29(22)16-34(17-29)27(40)21-10-28(21,2)3)26(39)20-11-31-35(13-20)12-19-8-6-5-7-9-19/h5-9,11,13,18,21-23,36H,10,12,14-17H2,1-4H3,(H,30,38)(H,32,37)/t18-,21?,22-,23+/m1/s1
• InChIKey: KPBDPZGPJLQTLL-JJXTWPQTSA-N
• XLogP: 0.49
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164604102) is (5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide.

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

The canonical SMILES for (5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide is CNC(=O)[C@@H](NC(=O)[C@H]1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC12CN(C(=O)C1CC1(C)C)C2)[C@@H](C)O.

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

The InChIKey is KPBDPZGPJLQTLL-JJXTWPQTSA-N. The full InChI is InChI=1S/C29H38N6O5/c1-18(36)23(25(38)30-4)32-24(37)22-14-33(15-29(22)16-34(17-29)27(40)21-10-28(21,2)3)26(39)20-11-31-35(13-20)12-19-8-6-5-7-9-19/h5-9,11,13,18,21-23,36H,10,12,14-17H2,1-4H3,(H,30,38)(H,32,37)/t18-,21?,22-,23+/m1/s1.

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

(5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 550.66 g/mol, XLogP of 0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164604102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).