2-chloro-N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C24H38Cl3N3O16 — CID 10865482

About 2-chloro-N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

2-chloro-N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 10865482) has the molecular formula C24H38Cl3N3O16 and a molecular weight of 730.93 g/mol. Its IUPAC name is 2-chloro-N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 10865482
• Molecular Formula: C24H38Cl3N3O16
• Molecular Weight: 730.93 g/mol
• Exact Mass: 729.13
• IUPAC Name: 2-chloro-N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: O=C(CCl)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)CCl)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)CCl)[C@@H]1O
• InChI: InChI=1S/C24H38Cl3N3O16/c25-1-10(34)28-13-18(39)20(8(5-32)42-22(13)41)45-24-15(30-12(36)3-27)19(40)21(9(6-33)44-24)46-23-14(29-11(35)2-26)17(38)16(37)7(4-31)43-23/h7-9,13-24,31-33,37-41H,1-6H2,(H,28,34)(H,29,35)(H,30,36)/t7-,8-,9-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+,24+/m1/s1
• InChIKey: QWTZWQPYTFOMJZ-ANOWJZDFSA-N
• XLogP: -6.48
• TPSA: 295.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.93
LogP ≤ 5	-6.48
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of 2-chloro-N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 10865482) is 2-chloro-N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for 2-chloro-N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for 2-chloro-N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is O=C(CCl)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)CCl)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)CCl)[C@@H]1O.

What is the InChIKey of 2-chloro-N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is QWTZWQPYTFOMJZ-ANOWJZDFSA-N. The full InChI is InChI=1S/C24H38Cl3N3O16/c25-1-10(34)28-13-18(39)20(8(5-32)42-22(13)41)45-24-15(30-12(36)3-27)19(40)21(9(6-33)44-24)46-23-14(29-11(35)2-26)17(38)16(37)7(4-31)43-23/h7-9,13-24,31-33,37-41H,1-6H2,(H,28,34)(H,29,35)(H,30,36)/t7-,8-,9-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+,24+/m1/s1.

What are the key properties of 2-chloro-N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

2-chloro-N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 730.93 g/mol, XLogP of -6.48, 13 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-5-[(2S,3R,4R,5S,6R)-3-[(2-chloroacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 10865482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).