(2S,5R,8S)-8-amino-2-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-yl)-5-[4-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxononanamide;molecular hydrogen;(2R)-4-oxo-2-[3-oxo-3-(propylamino)propyl]henicosanedioic acid

C57H104N6O16 — CID 158526595

About (2S,5R,8S)-8-amino-2-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-yl)-5-[4-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxononanamide;molecular hydrogen;(2R)-4-oxo-2-[3-oxo-3-(propylamino)propyl]henicosanedioic acid

(2S,5R,8S)-8-amino-2-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-yl)-5-[4-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxononanamide;molecular hydrogen;(2R)-4-oxo-2-[3-oxo-3-(propylamino)propyl]henicosanedioic acid (PubChem CID 158526595) has the molecular formula C57H104N6O16 and a molecular weight of 1129.48 g/mol. Its IUPAC name is (2S,5R,8S)-8-amino-2-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-yl)-5-[4-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxononanamide;molecular hydrogen;(2R)-4-oxo-2-[3-oxo-3-(propylamino)propyl]henicosanedioic acid.

Molecular Properties

• Compound Name: (2S,5R,8S)-8-amino-2-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-yl)-5-[4-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxononanamide;molecular hydrogen;(2R)-4-oxo-2-[3-oxo-3-(propylamino)propyl]henicosanedioic acid
• PubChem CID: 158526595
• Molecular Formula: C57H104N6O16
• Molecular Weight: 1129.48 g/mol
• Exact Mass: 1128.75
• IUPAC Name: (2S,5R,8S)-8-amino-2-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-yl)-5-[4-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxononanamide;molecular hydrogen;(2R)-4-oxo-2-[3-oxo-3-(propylamino)propyl]henicosanedioic acid
• SMILES: CCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.COCCOCC(=O)CCCOCCOCC(=O)NCCCC[C@H](CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)C[C@H](C(N)=O)[C@@H](C)O.[H][H].[H][H]
• InChI: InChI=1S/C30H51N5O10.C27H49NO6.2H2/c1-21(36)25(30(32)41)16-27(38)22(14-28(39)26(31)15-23-17-33-20-35-23)6-3-4-8-34-29(40)19-45-13-12-43-9-5-7-24(37)18-44-11-10-42-2;1-2-21-28-25(30)20-19-23(27(33)34)22-24(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-26(31)32;;/h17,20-22,25-26,36H,3-16,18-19,31H2,1-2H3,(H2,32,41)(H,33,35)(H,34,40);23H,2-22H2,1H3,(H,28,30)(H,31,32)(H,33,34);2*1H/t21-,22-,25+,26+;;;/m1.../s1
• InChIKey: HMVYXMYRDVIDQI-JRTRGPKTSA-N
• XLogP: 6.40
• TPSA: 356.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 54
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1129.48
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,8S)-8-amino-2-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-yl)-5-[4-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxononanamide;molecular hydrogen;(2R)-4-oxo-2-[3-oxo-3-(propylamino)propyl]henicosanedioic acid?

The IUPAC name of (2S,5R,8S)-8-amino-2-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-yl)-5-[4-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxononanamide;molecular hydrogen;(2R)-4-oxo-2-[3-oxo-3-(propylamino)propyl]henicosanedioic acid (CID 158526595) is (2S,5R,8S)-8-amino-2-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-yl)-5-[4-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxononanamide;molecular hydrogen;(2R)-4-oxo-2-[3-oxo-3-(propylamino)propyl]henicosanedioic acid.

What is the SMILES notation for (2S,5R,8S)-8-amino-2-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-yl)-5-[4-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxononanamide;molecular hydrogen;(2R)-4-oxo-2-[3-oxo-3-(propylamino)propyl]henicosanedioic acid?

The canonical SMILES for (2S,5R,8S)-8-amino-2-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-yl)-5-[4-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxononanamide;molecular hydrogen;(2R)-4-oxo-2-[3-oxo-3-(propylamino)propyl]henicosanedioic acid is CCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.COCCOCC(=O)CCCOCCOCC(=O)NCCCC[C@H](CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)C[C@H](C(N)=O)[C@@H](C)O.[H][H].[H][H].

What is the InChIKey of (2S,5R,8S)-8-amino-2-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-yl)-5-[4-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxononanamide;molecular hydrogen;(2R)-4-oxo-2-[3-oxo-3-(propylamino)propyl]henicosanedioic acid?

The InChIKey is HMVYXMYRDVIDQI-JRTRGPKTSA-N. The full InChI is InChI=1S/C30H51N5O10.C27H49NO6.2H2/c1-21(36)25(30(32)41)16-27(38)22(14-28(39)26(31)15-23-17-33-20-35-23)6-3-4-8-34-29(40)19-45-13-12-43-9-5-7-24(37)18-44-11-10-42-2;1-2-21-28-25(30)20-19-23(27(33)34)22-24(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-26(31)32;;/h17,20-22,25-26,36H,3-16,18-19,31H2,1-2H3,(H2,32,41)(H,33,35)(H,34,40);23H,2-22H2,1H3,(H,28,30)(H,31,32)(H,33,34);2*1H/t21-,22-,25+,26+;;;/m1.../s1.

What are the key properties of (2S,5R,8S)-8-amino-2-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-yl)-5-[4-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxononanamide;molecular hydrogen;(2R)-4-oxo-2-[3-oxo-3-(propylamino)propyl]henicosanedioic acid?

(2S,5R,8S)-8-amino-2-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-yl)-5-[4-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxononanamide;molecular hydrogen;(2R)-4-oxo-2-[3-oxo-3-(propylamino)propyl]henicosanedioic acid has a molecular weight of 1129.48 g/mol, XLogP of 6.40, 54 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S)-8-amino-2-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-yl)-5-[4-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-4,7-dioxononanamide;molecular hydrogen;(2R)-4-oxo-2-[3-oxo-3-(propylamino)propyl]henicosanedioic acid is sourced from PubChem (CID 158526595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).