2-[[(2S,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-6-[(E)-tetradec-2-enoyl]oxy-1,4-diazepane-5-carboxylic acid

C36H57N5O14 — CID 10557213

About 2-[[(2S,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-6-[(E)-tetradec-2-enoyl]oxy-1,4-diazepane-5-carboxylic acid

2-[[(2S,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-6-[(E)-tetradec-2-enoyl]oxy-1,4-diazepane-5-carboxylic acid (PubChem CID 10557213) has the molecular formula C36H57N5O14 and a molecular weight of 783.87 g/mol. Its IUPAC name is 2-[[(2S,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-6-[(E)-tetradec-2-enoyl]oxy-1,4-diazepane-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-6-[(E)-tetradec-2-enoyl]oxy-1,4-diazepane-5-carboxylic acid
• PubChem CID: 10557213
• Molecular Formula: C36H57N5O14
• Molecular Weight: 783.87 g/mol
• Exact Mass: 783.39
• IUPAC Name: 2-[[(2S,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-6-[(E)-tetradec-2-enoyl]oxy-1,4-diazepane-5-carboxylic acid
• SMILES: CCCCCCCCCCC/C=C/C(=O)OC1CN(C)C(C(O[C@@H]2O[C@H](CN)[C@H](O)[C@@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)C1C(=O)O
• InChI: InChI=1S/C36H57N5O14/c1-4-5-6-7-8-9-10-11-12-13-14-15-23(43)52-21-19-39(2)25(32(48)40(3)24(21)34(49)50)30(55-35-29(47)26(44)20(18-37)53-35)31-27(45)28(46)33(54-31)41-17-16-22(42)38-36(41)51/h14-17,20-21,24-31,33,35,44-47H,4-13,18-19,37H2,1-3H3,(H,49,50)(H,38,42,51)/b15-14+/t20-,21?,24?,25?,26+,27+,28-,29+,30?,31+,33-,35+/m1/s1
• InChIKey: CURGFBUOKJAWJR-GWJSWWBOSA-N
• XLogP: -1.44
• TPSA: 276.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.87
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-6-[(E)-tetradec-2-enoyl]oxy-1,4-diazepane-5-carboxylic acid?

The IUPAC name of 2-[[(2S,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-6-[(E)-tetradec-2-enoyl]oxy-1,4-diazepane-5-carboxylic acid (CID 10557213) is 2-[[(2S,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-6-[(E)-tetradec-2-enoyl]oxy-1,4-diazepane-5-carboxylic acid.

What is the SMILES notation for 2-[[(2S,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-6-[(E)-tetradec-2-enoyl]oxy-1,4-diazepane-5-carboxylic acid?

The canonical SMILES for 2-[[(2S,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-6-[(E)-tetradec-2-enoyl]oxy-1,4-diazepane-5-carboxylic acid is CCCCCCCCCCC/C=C/C(=O)OC1CN(C)C(C(O[C@@H]2O[C@H](CN)[C@H](O)[C@@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)C1C(=O)O.

What is the InChIKey of 2-[[(2S,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-6-[(E)-tetradec-2-enoyl]oxy-1,4-diazepane-5-carboxylic acid?

The InChIKey is CURGFBUOKJAWJR-GWJSWWBOSA-N. The full InChI is InChI=1S/C36H57N5O14/c1-4-5-6-7-8-9-10-11-12-13-14-15-23(43)52-21-19-39(2)25(32(48)40(3)24(21)34(49)50)30(55-35-29(47)26(44)20(18-37)53-35)31-27(45)28(46)33(54-31)41-17-16-22(42)38-36(41)51/h14-17,20-21,24-31,33,35,44-47H,4-13,18-19,37H2,1-3H3,(H,49,50)(H,38,42,51)/b15-14+/t20-,21?,24?,25?,26+,27+,28-,29+,30?,31+,33-,35+/m1/s1.

What are the key properties of 2-[[(2S,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-6-[(E)-tetradec-2-enoyl]oxy-1,4-diazepane-5-carboxylic acid?

2-[[(2S,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-6-[(E)-tetradec-2-enoyl]oxy-1,4-diazepane-5-carboxylic acid has a molecular weight of 783.87 g/mol, XLogP of -1.44, 19 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-6-[(E)-tetradec-2-enoyl]oxy-1,4-diazepane-5-carboxylic acid is sourced from PubChem (CID 10557213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).