benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate

C28H35Cl3N2O8 — CID 166498013

About benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate

benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate (PubChem CID 166498013) has the molecular formula C28H35Cl3N2O8 and a molecular weight of 633.95 g/mol. Its IUPAC name is benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate
• PubChem CID: 166498013
• Molecular Formula: C28H35Cl3N2O8
• Molecular Weight: 633.95 g/mol
• Exact Mass: 632.15
• IUPAC Name: benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate
• SMILES: O=C(NCCCCCO[C@@H]1OC(COCc2ccccc2)[C@@H](O)C(O)[C@@H]1NC(=O)C(Cl)(Cl)Cl)OCc1ccccc1
• InChI: InChI=1S/C28H35Cl3N2O8/c29-28(30,31)26(36)33-22-24(35)23(34)21(18-38-16-19-10-4-1-5-11-19)41-25(22)39-15-9-3-8-14-32-27(37)40-17-20-12-6-2-7-13-20/h1-2,4-7,10-13,21-25,34-35H,3,8-9,14-18H2,(H,32,37)(H,33,36)/t21?,22-,23+,24?,25+/m0/s1
• InChIKey: OFONYAUHPLFSIM-FIASGLRTSA-N
• XLogP: 3.62
• TPSA: 135.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.95
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate?

The IUPAC name of benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate (CID 166498013) is benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate.

What is the SMILES notation for benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate?

The canonical SMILES for benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate is O=C(NCCCCCO[C@@H]1OC(COCc2ccccc2)[C@@H](O)C(O)[C@@H]1NC(=O)C(Cl)(Cl)Cl)OCc1ccccc1.

What is the InChIKey of benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate?

The InChIKey is OFONYAUHPLFSIM-FIASGLRTSA-N. The full InChI is InChI=1S/C28H35Cl3N2O8/c29-28(30,31)26(36)33-22-24(35)23(34)21(18-38-16-19-10-4-1-5-11-19)41-25(22)39-15-9-3-8-14-32-27(37)40-17-20-12-6-2-7-13-20/h1-2,4-7,10-13,21-25,34-35H,3,8-9,14-18H2,(H,32,37)(H,33,36)/t21?,22-,23+,24?,25+/m0/s1.

What are the key properties of benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate?

benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate has a molecular weight of 633.95 g/mol, XLogP of 3.62, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-[(2R,3S,5S)-4,5-dihydroxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate is sourced from PubChem (CID 166498013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).