[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate

C30H33N3O10 — CID 124917272

About [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate (PubChem CID 124917272) has the molecular formula C30H33N3O10 and a molecular weight of 595.61 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate
• PubChem CID: 124917272
• Molecular Formula: C30H33N3O10
• Molecular Weight: 595.61 g/mol
• Exact Mass: 595.22
• IUPAC Name: [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@@H]1[C@H](ON=C2C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C30H33N3O10/c1-16-11-12-23-22(13-16)25(29(38)33(23)14-21-9-7-6-8-10-21)32-43-30-26(31-17(2)34)28(41-20(5)37)27(40-19(4)36)24(42-30)15-39-18(3)35/h6-13,24,26-28,30H,14-15H2,1-5H3,(H,31,34)/t24-,26+,27+,28+,30+/m1/s1
• InChIKey: DUIATCQAKMZOAD-IRSSOGQRSA-N
• XLogP: 1.92
• TPSA: 159.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.61
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate (CID 124917272) is [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@H](ON=C2C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate?

The InChIKey is DUIATCQAKMZOAD-IRSSOGQRSA-N. The full InChI is InChI=1S/C30H33N3O10/c1-16-11-12-23-22(13-16)25(29(38)33(23)14-21-9-7-6-8-10-21)32-43-30-26(31-17(2)34)28(41-20(5)37)27(40-19(4)36)24(42-30)15-39-18(3)35/h6-13,24,26-28,30H,14-15H2,1-5H3,(H,31,34)/t24-,26+,27+,28+,30+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate has a molecular weight of 595.61 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(1-benzyl-5-methyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 124917272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).