(4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione

C108H183N11O12 — CID 167591196

About (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione

(4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione (PubChem CID 167591196) has the molecular formula C108H183N11O12 and a molecular weight of 1827.72 g/mol. Its IUPAC name is (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione.

Molecular Properties

• Compound Name: (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione
• PubChem CID: 167591196
• Molecular Formula: C108H183N11O12
• Molecular Weight: 1827.72 g/mol
• Exact Mass: 1826.40
• IUPAC Name: (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione
• SMILES: C=C(N)NCCC[C@H](CC(=O)[C@@H](NC(C)C)C(C)O)C(=O)C(C)C.C=C(N)NCCC[C@H](CC(=O)[C@H](CC1=CCc2ccccc21)NC(C)C)C(=O)C(C)C.C=C(N)NCCC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(C)C)C(=O)C(C)C.CCCCC[C@H](CC(=O)[C@@H](NC(C)C)C(C)O)C(=O)C(C)C.CCCCC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(C)C)C(=O)C(C)C
• InChI: InChI=1S/C26H39N3O2.C23H37N3O2.C23H37NO2.C18H35N3O3.C18H35NO3/c1-17(2)26(31)22(10-8-14-28-19(5)27)16-25(30)24(29-18(3)4)15-21-13-12-20-9-6-7-11-23(20)21;1-16(2)23(28)20(12-9-13-25-18(5)24)15-22(27)21(26-17(3)4)14-19-10-7-6-8-11-19;1-6-7-9-14-20(23(26)17(2)3)16-22(25)21(24-18(4)5)15-19-12-10-8-11-13-19;1-11(2)18(24)15(8-7-9-20-14(6)19)10-16(23)17(13(5)22)21-12(3)4;1-7-8-9-10-15(18(22)12(2)3)11-16(21)17(14(6)20)19-13(4)5/h6-7,9,11,13,17-18,22,24,28-29H,5,8,10,12,14-16,27H2,1-4H3;6-8,10-11,16-17,20-21,25-26H,5,9,12-15,24H2,1-4H3;8,10-13,17-18,20-21,24H,6-7,9,14-16H2,1-5H3;11-13,15,17,20-22H,6-10,19H2,1-5H3;12-15,17,19-20H,7-11H2,1-6H3/t22-,24+;2*20-,21+;13?,15-,17+;14?,15-,17+/m11111/s1
• InChIKey: ILLZNIKNXJPRAE-BPWSFJJZSA-N
• XLogP: 16.60
• TPSA: 385.46 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 66
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1827.72
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione?

The IUPAC name of (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione (CID 167591196) is (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione.

What is the SMILES notation for (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione?

The canonical SMILES for (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione is C=C(N)NCCC[C@H](CC(=O)[C@@H](NC(C)C)C(C)O)C(=O)C(C)C.C=C(N)NCCC[C@H](CC(=O)[C@H](CC1=CCc2ccccc21)NC(C)C)C(=O)C(C)C.C=C(N)NCCC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(C)C)C(=O)C(C)C.CCCCC[C@H](CC(=O)[C@@H](NC(C)C)C(C)O)C(=O)C(C)C.CCCCC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(C)C)C(=O)C(C)C.

What is the InChIKey of (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione?

The InChIKey is ILLZNIKNXJPRAE-BPWSFJJZSA-N. The full InChI is InChI=1S/C26H39N3O2.C23H37N3O2.C23H37NO2.C18H35N3O3.C18H35NO3/c1-17(2)26(31)22(10-8-14-28-19(5)27)16-25(30)24(29-18(3)4)15-21-13-12-20-9-6-7-11-23(20)21;1-16(2)23(28)20(12-9-13-25-18(5)24)15-22(27)21(26-17(3)4)14-19-10-7-6-8-11-19;1-6-7-9-14-20(23(26)17(2)3)16-22(25)21(24-18(4)5)15-19-12-10-8-11-13-19;1-11(2)18(24)15(8-7-9-20-14(6)19)10-16(23)17(13(5)22)21-12(3)4;1-7-8-9-10-15(18(22)12(2)3)11-16(21)17(14(6)20)19-13(4)5/h6-7,9,11,13,17-18,22,24,28-29H,5,8,10,12,14-16,27H2,1-4H3;6-8,10-11,16-17,20-21,25-26H,5,9,12-15,24H2,1-4H3;8,10-13,17-18,20-21,24H,6-7,9,14-16H2,1-5H3;11-13,15,17,20-22H,6-10,19H2,1-5H3;12-15,17,19-20H,7-11H2,1-6H3/t22-,24+;2*20-,21+;13?,15-,17+;14?,15-,17+/m11111/s1.

What are the key properties of (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione?

(4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione has a molecular weight of 1827.72 g/mol, XLogP of 16.60, 66 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione is sourced from PubChem (CID 167591196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).