(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-(1H-imidazol-2-yl)-4-oxobutanamide

C38H54F2N4O6 — CID 148925505

About (2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-(1H-imidazol-2-yl)-4-oxobutanamide

(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-(1H-imidazol-2-yl)-4-oxobutanamide (PubChem CID 148925505) has the molecular formula C38H54F2N4O6 and a molecular weight of 700.87 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-(1H-imidazol-2-yl)-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-(1H-imidazol-2-yl)-4-oxobutanamide
• PubChem CID: 148925505
• Molecular Formula: C38H54F2N4O6
• Molecular Weight: 700.87 g/mol
• Exact Mass: 700.40
• IUPAC Name: (2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-(1H-imidazol-2-yl)-4-oxobutanamide
• SMILES: CCC[C@@H](CC(=O)[C@@H]1[C@H]2CCC(F)(F)C2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1ncc[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C38H54F2N4O6/c1-5-9-24(32(48)29(46)18-22-12-13-22)19-28(45)31-25-14-15-38(39,40)27(25)21-44(31)36(50)33(37(2,3)4)43-35(49)26(23-10-7-6-8-11-23)20-30(47)34-41-16-17-42-34/h16-17,22-27,31,33H,5-15,18-21H2,1-4H3,(H,41,42)(H,43,49)/t24-,25-,26+,27?,31-,33+/m0/s1
• InChIKey: PKXGGHAZJOSWLS-YVRYXPITSA-N
• XLogP: 5.90
• TPSA: 146.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.87
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-(1H-imidazol-2-yl)-4-oxobutanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-(1H-imidazol-2-yl)-4-oxobutanamide (CID 148925505) is (2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-(1H-imidazol-2-yl)-4-oxobutanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-(1H-imidazol-2-yl)-4-oxobutanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-(1H-imidazol-2-yl)-4-oxobutanamide is CCC[C@@H](CC(=O)[C@@H]1[C@H]2CCC(F)(F)C2CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)c1ncc[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1.

What is the InChIKey of (2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-(1H-imidazol-2-yl)-4-oxobutanamide?

The InChIKey is PKXGGHAZJOSWLS-YVRYXPITSA-N. The full InChI is InChI=1S/C38H54F2N4O6/c1-5-9-24(32(48)29(46)18-22-12-13-22)19-28(45)31-25-14-15-38(39,40)27(25)21-44(31)36(50)33(37(2,3)4)43-35(49)26(23-10-7-6-8-11-23)20-30(47)34-41-16-17-42-34/h16-17,22-27,31,33H,5-15,18-21H2,1-4H3,(H,41,42)(H,43,49)/t24-,25-,26+,27?,31-,33+/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-(1H-imidazol-2-yl)-4-oxobutanamide?

(2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-(1H-imidazol-2-yl)-4-oxobutanamide has a molecular weight of 700.87 g/mol, XLogP of 5.90, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(3S,3aS)-3-[(3S)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-6,6-difluoro-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-4-(1H-imidazol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 148925505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).