(2S)-N-[1-[(2S,3aS,7aS)-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-N'-(cyclohexylmethyl)-4-oxopentanediamide

C44H69N3O7 — CID 162051688

About (2S)-N-[1-[(2S,3aS,7aS)-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-N'-(cyclohexylmethyl)-4-oxopentanediamide

(2S)-N-[1-[(2S,3aS,7aS)-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-N'-(cyclohexylmethyl)-4-oxopentanediamide (PubChem CID 162051688) has the molecular formula C44H69N3O7 and a molecular weight of 752.05 g/mol. Its IUPAC name is (2S)-N-[1-[(2S,3aS,7aS)-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-N'-(cyclohexylmethyl)-4-oxopentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[(2S,3aS,7aS)-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-N'-(cyclohexylmethyl)-4-oxopentanediamide
• PubChem CID: 162051688
• Molecular Formula: C44H69N3O7
• Molecular Weight: 752.05 g/mol
• Exact Mass: 751.51
• IUPAC Name: (2S)-N-[1-[(2S,3aS,7aS)-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-N'-(cyclohexylmethyl)-4-oxopentanediamide
• SMILES: CCC[C@H](CC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C(NC(=O)[C@@H](CC(=O)C(=O)NCC1CCCCC1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C44H69N3O7/c1-5-14-32(39(51)37(49)23-28-21-22-28)25-36(48)35-24-31-19-12-13-20-34(31)47(35)43(54)40(44(2,3)4)46-41(52)33(30-17-10-7-11-18-30)26-38(50)42(53)45-27-29-15-8-6-9-16-29/h28-35,40H,5-27H2,1-4H3,(H,45,53)(H,46,52)/t31-,32+,33-,34-,35-,40?/m0/s1
• InChIKey: HUXCBUMRIOZAJQ-XJRNLNFCSA-N
• XLogP: 6.84
• TPSA: 146.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.05
LogP ≤ 5	6.84
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 (2S)-N-[1-[(2S,3aS,7aS)-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-N'-(cyclohexylmethyl)-4-oxopentanediamide?

The IUPAC name of (2S)-N-[1-[(2S,3aS,7aS)-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-N'-(cyclohexylmethyl)-4-oxopentanediamide (CID 162051688) is (2S)-N-[1-[(2S,3aS,7aS)-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-N'-(cyclohexylmethyl)-4-oxopentanediamide.

What is the SMILES notation for (2S)-N-[1-[(2S,3aS,7aS)-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-N'-(cyclohexylmethyl)-4-oxopentanediamide?

The canonical SMILES for (2S)-N-[1-[(2S,3aS,7aS)-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-N'-(cyclohexylmethyl)-4-oxopentanediamide is CCC[C@H](CC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C(NC(=O)[C@@H](CC(=O)C(=O)NCC1CCCCC1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)CC1CC1.

What is the InChIKey of (2S)-N-[1-[(2S,3aS,7aS)-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-N'-(cyclohexylmethyl)-4-oxopentanediamide?

The InChIKey is HUXCBUMRIOZAJQ-XJRNLNFCSA-N. The full InChI is InChI=1S/C44H69N3O7/c1-5-14-32(39(51)37(49)23-28-21-22-28)25-36(48)35-24-31-19-12-13-20-34(31)47(35)43(54)40(44(2,3)4)46-41(52)33(30-17-10-7-11-18-30)26-38(50)42(53)45-27-29-15-8-6-9-16-29/h28-35,40H,5-27H2,1-4H3,(H,45,53)(H,46,52)/t31-,32+,33-,34-,35-,40?/m0/s1.

What are the key properties of (2S)-N-[1-[(2S,3aS,7aS)-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-N'-(cyclohexylmethyl)-4-oxopentanediamide?

(2S)-N-[1-[(2S,3aS,7aS)-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-N'-(cyclohexylmethyl)-4-oxopentanediamide has a molecular weight of 752.05 g/mol, XLogP of 6.84, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[(2S,3aS,7aS)-2-[(3R)-6-cyclopropyl-4,5-dioxo-3-propylhexanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-cyclohexyl-N'-(cyclohexylmethyl)-4-oxopentanediamide is sourced from PubChem (CID 162051688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).