(2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide

C41H57ClN6O6 — CID 58331695

About (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide

(2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide (PubChem CID 58331695) has the molecular formula C41H57ClN6O6 and a molecular weight of 765.40 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide
• PubChem CID: 58331695
• Molecular Formula: C41H57ClN6O6
• Molecular Weight: 765.40 g/mol
• Exact Mass: 764.40
• IUPAC Name: (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide
• SMILES: CCC[C@H](CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)[C@@H](Cc1cn[nH]n1)C1CCCCC1)C(C)(C)C)C(O)C(=O)CC1CC1
• InChI: InChI=1S/C41H57ClN6O6/c1-5-10-28(36(51)35(50)17-25-15-16-25)19-34(49)33-22-41(21-32(46-54-41)27-13-9-14-29(42)18-27)24-48(33)39(53)37(40(2,3)4)44-38(52)31(20-30-23-43-47-45-30)26-11-7-6-8-12-26/h9,13-14,18,23,25-26,28,31,33,36-37,51H,5-8,10-12,15-17,19-22,24H2,1-4H3,(H,44,52)(H,43,45,47)/t28-,31+,33+,36?,37-,41-/m1/s1
• InChIKey: VISBTNKHGKXJOP-RYSFRKSXSA-N
• XLogP: 6.00
• TPSA: 166.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.40
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide (CID 58331695) is (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide is CCC[C@H](CC(=O)[C@@H]1C[C@]2(CC(c3cccc(Cl)c3)=NO2)CN1C(=O)[C@@H](NC(=O)[C@@H](Cc1cn[nH]n1)C1CCCCC1)C(C)(C)C)C(O)C(=O)CC1CC1.

What is the InChIKey of (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide?

The InChIKey is VISBTNKHGKXJOP-RYSFRKSXSA-N. The full InChI is InChI=1S/C41H57ClN6O6/c1-5-10-28(36(51)35(50)17-25-15-16-25)19-34(49)33-22-41(21-32(46-54-41)27-13-9-14-29(42)18-27)24-48(33)39(53)37(40(2,3)4)44-38(52)31(20-30-23-43-47-45-30)26-11-7-6-8-12-26/h9,13-14,18,23,25-26,28,31,33,36-37,51H,5-8,10-12,15-17,19-22,24H2,1-4H3,(H,44,52)(H,43,45,47)/t28-,31+,33+,36?,37-,41-/m1/s1.

What are the key properties of (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide?

(2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide has a molecular weight of 765.40 g/mol, XLogP of 6.00, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-3-(2H-triazol-4-yl)propanamide is sourced from PubChem (CID 58331695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).