4-[(2R,3S,5R)-4-[6-[5-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexoxy]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-ethyloxolan-3-yl]oxy-4-oxobutanoic acid

C56H69N5O16 — CID 167691708

About 4-[(2R,3S,5R)-4-[6-[5-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexoxy]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-ethyloxolan-3-yl]oxy-4-oxobutanoic acid

4-[(2R,3S,5R)-4-[6-[5-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexoxy]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-ethyloxolan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 167691708) has the molecular formula C56H69N5O16 and a molecular weight of 1068.19 g/mol. Its IUPAC name is 4-[(2R,3S,5R)-4-[6-[5-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexoxy]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-ethyloxolan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2R,3S,5R)-4-[6-[5-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexoxy]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-ethyloxolan-3-yl]oxy-4-oxobutanoic acid
• PubChem CID: 167691708
• Molecular Formula: C56H69N5O16
• Molecular Weight: 1068.19 g/mol
• Exact Mass: 1067.47
• IUPAC Name: 4-[(2R,3S,5R)-4-[6-[5-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexoxy]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-ethyloxolan-3-yl]oxy-4-oxobutanoic acid
• SMILES: CC[C@H]1O[C@@H](n2ccc(/N=C/N(C)C)nc2=O)C(OCCCCCCNC(=O)CCCCO[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2C)[C@H]1OC(=O)CCC(=O)O
• InChI: InChI=1S/C56H69N5O16/c1-5-41-48(75-46(65)29-28-45(63)64)50(51(73-41)61-32-30-43(59-56(61)69)58-36-60(3)4)70-33-19-7-6-18-31-57-44(62)27-17-20-34-71-55-37(2)47(76-53(67)39-23-13-9-14-24-39)49(77-54(68)40-25-15-10-16-26-40)42(74-55)35-72-52(66)38-21-11-8-12-22-38/h8-16,21-26,30,32,36-37,41-42,47-51,55H,5-7,17-20,27-29,31,33-35H2,1-4H3,(H,57,62)(H,63,64)/b58-36+/t37-,41-,42-,47-,48+,49+,50?,51-,55-/m1/s1
• InChIKey: KUWIFYQIDVQQHS-XRSBEHKWSA-N
• XLogP: 6.47
• TPSA: 259.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.19
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,5R)-4-[6-[5-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexoxy]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-ethyloxolan-3-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(2R,3S,5R)-4-[6-[5-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexoxy]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-ethyloxolan-3-yl]oxy-4-oxobutanoic acid (CID 167691708) is 4-[(2R,3S,5R)-4-[6-[5-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexoxy]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-ethyloxolan-3-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2R,3S,5R)-4-[6-[5-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexoxy]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-ethyloxolan-3-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(2R,3S,5R)-4-[6-[5-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexoxy]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-ethyloxolan-3-yl]oxy-4-oxobutanoic acid is CC[C@H]1O[C@@H](n2ccc(/N=C/N(C)C)nc2=O)C(OCCCCCCNC(=O)CCCCO[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2C)[C@H]1OC(=O)CCC(=O)O.

What is the InChIKey of 4-[(2R,3S,5R)-4-[6-[5-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexoxy]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-ethyloxolan-3-yl]oxy-4-oxobutanoic acid?

The InChIKey is KUWIFYQIDVQQHS-XRSBEHKWSA-N. The full InChI is InChI=1S/C56H69N5O16/c1-5-41-48(75-46(65)29-28-45(63)64)50(51(73-41)61-32-30-43(59-56(61)69)58-36-60(3)4)70-33-19-7-6-18-31-57-44(62)27-17-20-34-71-55-37(2)47(76-53(67)39-23-13-9-14-24-39)49(77-54(68)40-25-15-10-16-26-40)42(74-55)35-72-52(66)38-21-11-8-12-22-38/h8-16,21-26,30,32,36-37,41-42,47-51,55H,5-7,17-20,27-29,31,33-35H2,1-4H3,(H,57,62)(H,63,64)/b58-36+/t37-,41-,42-,47-,48+,49+,50?,51-,55-/m1/s1.

What are the key properties of 4-[(2R,3S,5R)-4-[6-[5-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexoxy]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-ethyloxolan-3-yl]oxy-4-oxobutanoic acid?

4-[(2R,3S,5R)-4-[6-[5-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexoxy]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-ethyloxolan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 1068.19 g/mol, XLogP of 6.47, 29 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3S,5R)-4-[6-[5-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexoxy]-5-[4-(dimethylaminomethylideneamino)-2-oxopyrimidin-1-yl]-2-ethyloxolan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 167691708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).