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

C38H54N6O5 — CID 171594243

About (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[[(3S,5R)-3,5-dimethylcyclohexyl]methoxy]-1-(methylamino)-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-[[(3S,5R)-3,5-dimethylcyclohexyl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (PubChem CID 171594243) has the molecular formula C38H54N6O5 and a molecular weight of 674.89 g/mol. Its IUPAC name is (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[[(3S,5R)-3,5-dimethylcyclohexyl]methoxy]-1-(methylamino)-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-[[(3S,5R)-3,5-dimethylcyclohexyl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
• PubChem CID: 171594243
• Molecular Formula: C38H54N6O5
• Molecular Weight: 674.89 g/mol
• Exact Mass: 674.42
• IUPAC Name: (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[[(3S,5R)-3,5-dimethylcyclohexyl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-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)[C@H]1CC1(C)C)C2)[C@@H](C)OCC1C[C@@H](C)C[C@@H](C)C1
• InChI: InChI=1S/C38H54N6O5/c1-24-12-25(2)14-28(13-24)20-49-26(3)32(34(46)39-6)41-33(45)31-19-42(21-38(31)22-43(23-38)36(48)30-15-37(30,4)5)35(47)29-16-40-44(18-29)17-27-10-8-7-9-11-27/h7-11,16,18,24-26,28,30-32H,12-15,17,19-23H2,1-6H3,(H,39,46)(H,41,45)/t24-,25+,26-,28?,30-,31+,32+/m1/s1
• InChIKey: SHXXNLVOEKQJRN-ALVFKTKJSA-N
• XLogP: 3.59
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.89
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[[(3S,5R)-3,5-dimethylcyclohexyl]methoxy]-1-(methylamino)-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-[[(3S,5R)-3,5-dimethylcyclohexyl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide (CID 171594243) is (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[[(3S,5R)-3,5-dimethylcyclohexyl]methoxy]-1-(methylamino)-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-[[(3S,5R)-3,5-dimethylcyclohexyl]methoxy]-1-(methylamino)-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-[[(3S,5R)-3,5-dimethylcyclohexyl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-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)[C@H]1CC1(C)C)C2)[C@@H](C)OCC1C[C@@H](C)C[C@@H](C)C1.

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

The InChIKey is SHXXNLVOEKQJRN-ALVFKTKJSA-N. The full InChI is InChI=1S/C38H54N6O5/c1-24-12-25(2)14-28(13-24)20-49-26(3)32(34(46)39-6)41-33(45)31-19-42(21-38(31)22-43(23-38)36(48)30-15-37(30,4)5)35(47)29-16-40-44(18-29)17-27-10-8-7-9-11-27/h7-11,16,18,24-26,28,30-32H,12-15,17,19-23H2,1-6H3,(H,39,46)(H,41,45)/t24-,25+,26-,28?,30-,31+,32+/m1/s1.

What are the key properties of (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[[(3S,5R)-3,5-dimethylcyclohexyl]methoxy]-1-(methylamino)-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-[[(3S,5R)-3,5-dimethylcyclohexyl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide has a molecular weight of 674.89 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-[[(3S,5R)-3,5-dimethylcyclohexyl]methoxy]-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 171594243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).