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

C35H48N6O5 — CID 171593965

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

(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-(2-cyclopropylacetyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 171593965) has the molecular formula C35H48N6O5 and a molecular weight of 632.81 g/mol. Its IUPAC name is (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-(2-cyclopropylacetyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

Molecular Properties

• Compound Name: (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-(2-cyclopropylacetyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 171593965
• Molecular Formula: C35H48N6O5
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.37
• IUPAC Name: (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-(2-cyclopropylacetyl)-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)CC1CC1)C2)[C@@H](C)OCC1CCCCC1
• InChI: InChI=1S/C35H48N6O5/c1-24(46-20-27-11-7-4-8-12-27)31(33(44)36-2)38-32(43)29-19-39(21-35(29)22-40(23-35)30(42)15-25-13-14-25)34(45)28-16-37-41(18-28)17-26-9-5-3-6-10-26/h3,5-6,9-10,16,18,24-25,27,29,31H,4,7-8,11-15,17,19-23H2,1-2H3,(H,36,44)(H,38,43)/t24-,29-,31+/m1/s1
• InChIKey: OFEQWFDYFURQFH-WKOFMMCFSA-N
• XLogP: 2.85
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	2.85
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)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-(2-cyclopropylacetyl)-2,7-diazaspiro[3.4]octane-5-carboxamide?

The IUPAC name of (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-(2-cyclopropylacetyl)-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 171593965) is (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-(2-cyclopropylacetyl)-2,7-diazaspiro[3.4]octane-5-carboxamide.

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

The canonical SMILES for (5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-(2-cyclopropylacetyl)-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)CC1CC1)C2)[C@@H](C)OCC1CCCCC1.

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

The InChIKey is OFEQWFDYFURQFH-WKOFMMCFSA-N. The full InChI is InChI=1S/C35H48N6O5/c1-24(46-20-27-11-7-4-8-12-27)31(33(44)36-2)38-32(43)29-19-39(21-35(29)22-40(23-35)30(42)15-25-13-14-25)34(45)28-16-37-41(18-28)17-26-9-5-3-6-10-26/h3,5-6,9-10,16,18,24-25,27,29,31H,4,7-8,11-15,17,19-23H2,1-2H3,(H,36,44)(H,38,43)/t24-,29-,31+/m1/s1.

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

(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-(2-cyclopropylacetyl)-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 632.81 g/mol, XLogP of 2.85, 12 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)-3-(cyclohexylmethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-(2-cyclopropylacetyl)-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 171593965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).