tert-butyl 2-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl-(3-chloropropanoyl)amino]acetate

C26H38ClN5O11 — CID 72702540

About tert-butyl 2-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl-(3-chloropropanoyl)amino]acetate

tert-butyl 2-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl-(3-chloropropanoyl)amino]acetate (PubChem CID 72702540) has the molecular formula C26H38ClN5O11 and a molecular weight of 632.07 g/mol. Its IUPAC name is tert-butyl 2-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl-(3-chloropropanoyl)amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl-(3-chloropropanoyl)amino]acetate
• PubChem CID: 72702540
• Molecular Formula: C26H38ClN5O11
• Molecular Weight: 632.07 g/mol
• Exact Mass: 631.23
• IUPAC Name: tert-butyl 2-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl-(3-chloropropanoyl)amino]acetate
• SMILES: CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(CN(CC(=O)OC(C)(C)C)C(=O)CCCl)nn1
• InChI: InChI=1S/C26H38ClN5O11/c1-14(33)28-22-24(41-17(4)36)23(40-16(3)35)19(13-39-15(2)34)42-25(22)32-11-18(29-30-32)10-31(20(37)8-9-27)12-21(38)43-26(5,6)7/h11,19,22-25H,8-10,12-13H2,1-7H3,(H,28,33)/t19-,22-,23-,24-,25-/m1/s1
• InChIKey: VCPHJAWCQMXICV-XXLKIAMFSA-N
• XLogP: 0.41
• TPSA: 194.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.07
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl-(3-chloropropanoyl)amino]acetate?

The IUPAC name of tert-butyl 2-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl-(3-chloropropanoyl)amino]acetate (CID 72702540) is tert-butyl 2-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl-(3-chloropropanoyl)amino]acetate.

What is the SMILES notation for tert-butyl 2-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl-(3-chloropropanoyl)amino]acetate?

The canonical SMILES for tert-butyl 2-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl-(3-chloropropanoyl)amino]acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(CN(CC(=O)OC(C)(C)C)C(=O)CCCl)nn1.

What is the InChIKey of tert-butyl 2-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl-(3-chloropropanoyl)amino]acetate?

The InChIKey is VCPHJAWCQMXICV-XXLKIAMFSA-N. The full InChI is InChI=1S/C26H38ClN5O11/c1-14(33)28-22-24(41-17(4)36)23(40-16(3)35)19(13-39-15(2)34)42-25(22)32-11-18(29-30-32)10-31(20(37)8-9-27)12-21(38)43-26(5,6)7/h11,19,22-25H,8-10,12-13H2,1-7H3,(H,28,33)/t19-,22-,23-,24-,25-/m1/s1.

What are the key properties of tert-butyl 2-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl-(3-chloropropanoyl)amino]acetate?

tert-butyl 2-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl-(3-chloropropanoyl)amino]acetate has a molecular weight of 632.07 g/mol, XLogP of 0.41, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methyl-(3-chloropropanoyl)amino]acetate is sourced from PubChem (CID 72702540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).