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

C29H31N3O10 — CID 75507780

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

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-benzyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate (PubChem CID 75507780) has the molecular formula C29H31N3O10 and a molecular weight of 581.58 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-benzyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-benzyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate
• PubChem CID: 75507780
• Molecular Formula: C29H31N3O10
• Molecular Weight: 581.58 g/mol
• Exact Mass: 581.20
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-benzyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@H](O/N=C2/C(=O)N(Cc3ccccc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C29H31N3O10/c1-16(33)30-25-27(40-19(4)36)26(39-18(3)35)23(15-38-17(2)34)41-29(25)42-31-24-21-12-8-9-13-22(21)32(28(24)37)14-20-10-6-5-7-11-20/h5-13,23,25-27,29H,14-15H2,1-4H3,(H,30,33)/b31-24+/t23-,25-,26-,27-,29+/m1/s1
• InChIKey: LGJOIVKBEGHIQA-VUNHVOSISA-N
• XLogP: 1.61
• TPSA: 159.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.58
LogP ≤ 5	1.61
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,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-benzyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-benzyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate (CID 75507780) is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-benzyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-benzyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](O/N=C2/C(=O)N(Cc3ccccc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is LGJOIVKBEGHIQA-VUNHVOSISA-N. The full InChI is InChI=1S/C29H31N3O10/c1-16(33)30-25-27(40-19(4)36)26(39-18(3)35)23(15-38-17(2)34)41-29(25)42-31-24-21-12-8-9-13-22(21)32(28(24)37)14-20-10-6-5-7-11-20/h5-13,23,25-27,29H,14-15H2,1-4H3,(H,30,33)/b31-24+/t23-,25-,26-,27-,29+/m1/s1.

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

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-benzyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate has a molecular weight of 581.58 g/mol, XLogP of 1.61, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E)-(1-benzyl-2-oxoindol-3-ylidene)amino]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 75507780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).