(2R)-N-(3-cyclopenta-1,3-dien-1-ylpropyl)-2-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide

C46H53NO7 — CID 139242021

About (2R)-N-(3-cyclopenta-1,3-dien-1-ylpropyl)-2-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide

(2R)-N-(3-cyclopenta-1,3-dien-1-ylpropyl)-2-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide (PubChem CID 139242021) has the molecular formula C46H53NO7 and a molecular weight of 731.93 g/mol. Its IUPAC name is (2R)-N-(3-cyclopenta-1,3-dien-1-ylpropyl)-2-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide.

Molecular Properties

• Compound Name: (2R)-N-(3-cyclopenta-1,3-dien-1-ylpropyl)-2-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide
• PubChem CID: 139242021
• Molecular Formula: C46H53NO7
• Molecular Weight: 731.93 g/mol
• Exact Mass: 731.38
• IUPAC Name: (2R)-N-(3-cyclopenta-1,3-dien-1-ylpropyl)-2-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide
• SMILES: C[C@H](CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(=O)NCCCC1=CC=CC1
• InChI: InChI=1S/C46H53NO7/c1-35(45(48)47-28-16-27-36-17-14-15-18-36)29-53-46-44(52-33-40-25-12-5-13-26-40)43(51-32-39-23-10-4-11-24-39)42(50-31-38-21-8-3-9-22-38)41(54-46)34-49-30-37-19-6-2-7-20-37/h2-15,17,19-26,35,41-44,46H,16,18,27-34H2,1H3,(H,47,48)/t35-,41-,42-,43+,44+,46-/m1/s1
• InChIKey: QGURQOBYQRUIPP-BDOBGKMFSA-N
• XLogP: 8.12
• TPSA: 84.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.93
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-cyclopenta-1,3-dien-1-ylpropyl)-2-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide?

The IUPAC name of (2R)-N-(3-cyclopenta-1,3-dien-1-ylpropyl)-2-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide (CID 139242021) is (2R)-N-(3-cyclopenta-1,3-dien-1-ylpropyl)-2-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide.

What is the SMILES notation for (2R)-N-(3-cyclopenta-1,3-dien-1-ylpropyl)-2-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide?

The canonical SMILES for (2R)-N-(3-cyclopenta-1,3-dien-1-ylpropyl)-2-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide is C[C@H](CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(=O)NCCCC1=CC=CC1.

What is the InChIKey of (2R)-N-(3-cyclopenta-1,3-dien-1-ylpropyl)-2-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide?

The InChIKey is QGURQOBYQRUIPP-BDOBGKMFSA-N. The full InChI is InChI=1S/C46H53NO7/c1-35(45(48)47-28-16-27-36-17-14-15-18-36)29-53-46-44(52-33-40-25-12-5-13-26-40)43(51-32-39-23-10-4-11-24-39)42(50-31-38-21-8-3-9-22-38)41(54-46)34-49-30-37-19-6-2-7-20-37/h2-15,17,19-26,35,41-44,46H,16,18,27-34H2,1H3,(H,47,48)/t35-,41-,42-,43+,44+,46-/m1/s1.

What are the key properties of (2R)-N-(3-cyclopenta-1,3-dien-1-ylpropyl)-2-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide?

(2R)-N-(3-cyclopenta-1,3-dien-1-ylpropyl)-2-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide has a molecular weight of 731.93 g/mol, XLogP of 8.12, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(3-cyclopenta-1,3-dien-1-ylpropyl)-2-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide is sourced from PubChem (CID 139242021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).