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

C35H42N6O5 — CID 164604615

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

(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 164604615) has the molecular formula C35H42N6O5 and a molecular weight of 626.76 g/mol. Its IUPAC name is (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 164604615
• Molecular Formula: C35H42N6O5
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.32
• IUPAC Name: (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(1-methylcyclopropanecarbonyl)-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)C1(C)CC1)C2)[C@@H](C)OCc1ccccc1
• InChI: InChI=1S/C35H42N6O5/c1-24(46-20-26-12-8-5-9-13-26)29(31(43)36-3)38-30(42)28-19-39(21-35(28)22-40(23-35)33(45)34(2)14-15-34)32(44)27-16-37-41(18-27)17-25-10-6-4-7-11-25/h4-13,16,18,24,28-29H,14-15,17,19-23H2,1-3H3,(H,36,43)(H,38,42)/t24-,28-,29+/m1/s1
• InChIKey: CWXDOVKVPJBIHG-USOMCTOXSA-N
• XLogP: 2.47
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 164604615) is (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

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

The canonical SMILES for (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(1-methylcyclopropanecarbonyl)-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)C1(C)CC1)C2)[C@@H](C)OCc1ccccc1.

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

The InChIKey is CWXDOVKVPJBIHG-USOMCTOXSA-N. The full InChI is InChI=1S/C35H42N6O5/c1-24(46-20-26-12-8-5-9-13-26)29(31(43)36-3)38-30(42)28-19-39(21-35(28)22-40(23-35)33(45)34(2)14-15-34)32(44)27-16-37-41(18-27)17-25-10-6-4-7-11-25/h4-13,16,18,24,28-29H,14-15,17,19-23H2,1-3H3,(H,36,43)(H,38,42)/t24-,28-,29+/m1/s1.

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

(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 626.76 g/mol, XLogP of 2.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-1-(methylamino)-1-oxo-3-phenylmethoxybutan-2-yl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 164604615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).