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

C47H55NO7 — CID 139242023

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

(2R)-N-(4-cyclopenta-1,3-dien-1-ylbutyl)-2-methyl-3-[(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide (PubChem CID 139242023) has the molecular formula C47H55NO7 and a molecular weight of 745.96 g/mol. Its IUPAC name is (2R)-N-(4-cyclopenta-1,3-dien-1-ylbutyl)-2-methyl-3-[(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide.

Molecular Properties

• Compound Name: (2R)-N-(4-cyclopenta-1,3-dien-1-ylbutyl)-2-methyl-3-[(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide
• PubChem CID: 139242023
• Molecular Formula: C47H55NO7
• Molecular Weight: 745.96 g/mol
• Exact Mass: 745.40
• IUPAC Name: (2R)-N-(4-cyclopenta-1,3-dien-1-ylbutyl)-2-methyl-3-[(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide
• SMILES: C[C@H](COC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(=O)NCCCCC1=CC=CC1
• InChI: InChI=1S/C47H55NO7/c1-36(46(49)48-29-17-16-20-37-18-14-15-19-37)30-54-47-45(53-34-41-27-12-5-13-28-41)44(52-33-40-25-10-4-11-26-40)43(51-32-39-23-8-3-9-24-39)42(55-47)35-50-31-38-21-6-2-7-22-38/h2-15,18,21-28,36,42-45,47H,16-17,19-20,29-35H2,1H3,(H,48,49)/t36-,42-,43-,44+,45+,47?/m1/s1
• InChIKey: SRRXMBIOAYWCHY-DFRDHMFMSA-N
• XLogP: 8.51
• TPSA: 84.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.96
LogP ≤ 5	8.51
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-(4-cyclopenta-1,3-dien-1-ylbutyl)-2-methyl-3-[(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide?

The IUPAC name of (2R)-N-(4-cyclopenta-1,3-dien-1-ylbutyl)-2-methyl-3-[(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide (CID 139242023) is (2R)-N-(4-cyclopenta-1,3-dien-1-ylbutyl)-2-methyl-3-[(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide.

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

The canonical SMILES for (2R)-N-(4-cyclopenta-1,3-dien-1-ylbutyl)-2-methyl-3-[(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide is C[C@H](COC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(=O)NCCCCC1=CC=CC1.

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

The InChIKey is SRRXMBIOAYWCHY-DFRDHMFMSA-N. The full InChI is InChI=1S/C47H55NO7/c1-36(46(49)48-29-17-16-20-37-18-14-15-19-37)30-54-47-45(53-34-41-27-12-5-13-28-41)44(52-33-40-25-10-4-11-26-40)43(51-32-39-23-8-3-9-24-39)42(55-47)35-50-31-38-21-6-2-7-22-38/h2-15,18,21-28,36,42-45,47H,16-17,19-20,29-35H2,1H3,(H,48,49)/t36-,42-,43-,44+,45+,47?/m1/s1.

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

(2R)-N-(4-cyclopenta-1,3-dien-1-ylbutyl)-2-methyl-3-[(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide has a molecular weight of 745.96 g/mol, XLogP of 8.51, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-cyclopenta-1,3-dien-1-ylbutyl)-2-methyl-3-[(3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanamide is sourced from PubChem (CID 139242023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).