2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[(E)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

C55H85N5O23 — CID 10486477

About 2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[(E)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[(E)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid (PubChem CID 10486477) has the molecular formula C55H85N5O23 and a molecular weight of 1184.30 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[(E)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[(E)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
• PubChem CID: 10486477
• Molecular Formula: C55H85N5O23
• Molecular Weight: 1184.30 g/mol
• Exact Mass: 1183.56
• IUPAC Name: 2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[(E)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
• SMILES: CCCCCCCC/C=C/CC(CC(=O)OC1CN(C)C(C(OC2CC(O)C(CN)O2)C2OC(n3ccc(=O)[nH]c3=O)CC2O)C(=O)N(C)C1C(=O)O)OC(=O)CC(C)CC(=O)OC1OC(CC)C(OC)C(OC(=O)CCC(=O)O)C1OC
• InChI: InChI=1S/C55H85N5O23/c1-8-10-11-12-13-14-15-16-17-18-31(76-41(67)23-30(3)24-42(68)82-54-51(75-7)50(48(74-6)34(9-2)79-54)81-40(66)20-19-39(64)65)25-43(69)77-36-29-58(4)46(52(70)59(5)45(36)53(71)72)49(83-44-27-32(61)35(28-56)78-44)47-33(62)26-38(80-47)60-22-21-37(63)57-55(60)73/h16-17,21-22,30-36,38,44-51,54,61-62H,8-15,18-20,23-29,56H2,1-7H3,(H,64,65)(H,71,72)(H,57,63,73)/b17-16+
• InChIKey: JZHBYXXEEOMUJD-WUKNDPDISA-N
• XLogP: 1.04
• TPSA: 380.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.30
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[(E)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?

The IUPAC name of 2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[(E)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid (CID 10486477) is 2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[(E)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid.

What is the SMILES notation for 2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[(E)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?

The canonical SMILES for 2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[(E)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid is CCCCCCCC/C=C/CC(CC(=O)OC1CN(C)C(C(OC2CC(O)C(CN)O2)C2OC(n3ccc(=O)[nH]c3=O)CC2O)C(=O)N(C)C1C(=O)O)OC(=O)CC(C)CC(=O)OC1OC(CC)C(OC)C(OC(=O)CCC(=O)O)C1OC.

What is the InChIKey of 2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[(E)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?

The InChIKey is JZHBYXXEEOMUJD-WUKNDPDISA-N. The full InChI is InChI=1S/C55H85N5O23/c1-8-10-11-12-13-14-15-16-17-18-31(76-41(67)23-30(3)24-42(68)82-54-51(75-7)50(48(74-6)34(9-2)79-54)81-40(66)20-19-39(64)65)25-43(69)77-36-29-58(4)46(52(70)59(5)45(36)53(71)72)49(83-44-27-32(61)35(28-56)78-44)47-33(62)26-38(80-47)60-22-21-37(63)57-55(60)73/h16-17,21-22,30-36,38,44-51,54,61-62H,8-15,18-20,23-29,56H2,1-7H3,(H,64,65)(H,71,72)(H,57,63,73)/b17-16+.

What are the key properties of 2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[(E)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid?

2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[(E)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid has a molecular weight of 1184.30 g/mol, XLogP of 1.04, 32 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[(E)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytetradec-5-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid is sourced from PubChem (CID 10486477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).