methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(3-anilino-3-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C29H38N2O13 — CID 164889210

About methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(3-anilino-3-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(3-anilino-3-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 164889210) has the molecular formula C29H38N2O13 and a molecular weight of 622.62 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(3-anilino-3-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(3-anilino-3-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 164889210
• Molecular Formula: C29H38N2O13
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.24
• IUPAC Name: methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(3-anilino-3-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(CCC(=O)Nc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C29H38N2O13/c1-16(32)30-25-22(41-18(3)34)14-29(28(38)39-6,13-12-24(37)31-21-10-8-7-9-11-21)44-27(25)26(43-20(5)36)23(42-19(4)35)15-40-17(2)33/h7-11,22-23,25-27H,12-15H2,1-6H3,(H,30,32)(H,31,37)/t22-,23+,25+,26+,27+,29+/m0/s1
• InChIKey: FTIBFLJQTXWDKO-DIJBNRSJSA-N
• XLogP: 0.97
• TPSA: 198.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(3-anilino-3-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(3-anilino-3-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 164889210) is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(3-anilino-3-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(3-anilino-3-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(3-anilino-3-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(CCC(=O)Nc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(3-anilino-3-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is FTIBFLJQTXWDKO-DIJBNRSJSA-N. The full InChI is InChI=1S/C29H38N2O13/c1-16(32)30-25-22(41-18(3)34)14-29(28(38)39-6,13-12-24(37)31-21-10-8-7-9-11-21)44-27(25)26(43-20(5)36)23(42-19(4)35)15-40-17(2)33/h7-11,22-23,25-27H,12-15H2,1-6H3,(H,30,32)(H,31,37)/t22-,23+,25+,26+,27+,29+/m0/s1.

What are the key properties of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(3-anilino-3-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(3-anilino-3-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 622.62 g/mol, XLogP of 0.97, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(3-anilino-3-oxopropyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 164889210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).