(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-N-benzyl-2-[(4-nitrophenyl)sulfonylamino]propanamide

C45H48N4O11S — CID 102025764

About (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-N-benzyl-2-[(4-nitrophenyl)sulfonylamino]propanamide

(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-N-benzyl-2-[(4-nitrophenyl)sulfonylamino]propanamide (PubChem CID 102025764) has the molecular formula C45H48N4O11S and a molecular weight of 852.96 g/mol. Its IUPAC name is (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-N-benzyl-2-[(4-nitrophenyl)sulfonylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-N-benzyl-2-[(4-nitrophenyl)sulfonylamino]propanamide
• PubChem CID: 102025764
• Molecular Formula: C45H48N4O11S
• Molecular Weight: 852.96 g/mol
• Exact Mass: 852.30
• IUPAC Name: (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-N-benzyl-2-[(4-nitrophenyl)sulfonylamino]propanamide
• SMILES: CC(=O)N[C@H]1[C@@H](OC[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCc2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C45H48N4O11S/c1-32(50)47-41-43(58-29-36-20-12-5-13-21-36)42(57-28-35-18-10-4-11-19-35)40(31-56-27-34-16-8-3-9-17-34)60-45(41)59-30-39(44(51)46-26-33-14-6-2-7-15-33)48-61(54,55)38-24-22-37(23-25-38)49(52)53/h2-25,39-43,45,48H,26-31H2,1H3,(H,46,51)(H,47,50)/t39-,40+,41+,42-,43+,45-/m0/s1
• InChIKey: ZOPFBNRVFYSZIV-UMJBVAFVSA-N
• XLogP: 5.19
• TPSA: 193.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.96
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-N-benzyl-2-[(4-nitrophenyl)sulfonylamino]propanamide?

The IUPAC name of (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-N-benzyl-2-[(4-nitrophenyl)sulfonylamino]propanamide (CID 102025764) is (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-N-benzyl-2-[(4-nitrophenyl)sulfonylamino]propanamide.

What is the SMILES notation for (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-N-benzyl-2-[(4-nitrophenyl)sulfonylamino]propanamide?

The canonical SMILES for (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-N-benzyl-2-[(4-nitrophenyl)sulfonylamino]propanamide is CC(=O)N[C@H]1[C@@H](OC[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCc2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-N-benzyl-2-[(4-nitrophenyl)sulfonylamino]propanamide?

The InChIKey is ZOPFBNRVFYSZIV-UMJBVAFVSA-N. The full InChI is InChI=1S/C45H48N4O11S/c1-32(50)47-41-43(58-29-36-20-12-5-13-21-36)42(57-28-35-18-10-4-11-19-35)40(31-56-27-34-16-8-3-9-17-34)60-45(41)59-30-39(44(51)46-26-33-14-6-2-7-15-33)48-61(54,55)38-24-22-37(23-25-38)49(52)53/h2-25,39-43,45,48H,26-31H2,1H3,(H,46,51)(H,47,50)/t39-,40+,41+,42-,43+,45-/m0/s1.

What are the key properties of (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-N-benzyl-2-[(4-nitrophenyl)sulfonylamino]propanamide?

(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-N-benzyl-2-[(4-nitrophenyl)sulfonylamino]propanamide has a molecular weight of 852.96 g/mol, XLogP of 5.19, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-N-benzyl-2-[(4-nitrophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 102025764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).