1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea

C38H44N2O7 — CID 58595005

About 1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea

1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea (PubChem CID 58595005) has the molecular formula C38H44N2O7 and a molecular weight of 640.78 g/mol. Its IUPAC name is 1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea.

Molecular Properties

• Compound Name: 1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea
• PubChem CID: 58595005
• Molecular Formula: C38H44N2O7
• Molecular Weight: 640.78 g/mol
• Exact Mass: 640.31
• IUPAC Name: 1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea
• SMILES: CC1O[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCCNC(=O)NOCc1ccccc1
• InChI: InChI=1S/C38H44N2O7/c1-29-35(43-23-22-39-38(41)40-46-27-33-20-12-5-13-21-33)37(45-26-32-18-10-4-11-19-32)36(47-29)34(44-25-31-16-8-3-9-17-31)28-42-24-30-14-6-2-7-15-30/h2-21,29,34-37H,22-28H2,1H3,(H2,39,40,41)/t29?,34-,35+,36+,37-/m1/s1
• InChIKey: QBGAIUHIWOGGGF-NOOQOSAHSA-N
• XLogP: 5.98
• TPSA: 96.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea?

The IUPAC name of 1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea (CID 58595005) is 1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea.

What is the SMILES notation for 1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea?

The canonical SMILES for 1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea is CC1O[C@@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCCNC(=O)NOCc1ccccc1.

What is the InChIKey of 1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea?

The InChIKey is QBGAIUHIWOGGGF-NOOQOSAHSA-N. The full InChI is InChI=1S/C38H44N2O7/c1-29-35(43-23-22-39-38(41)40-46-27-33-20-12-5-13-21-33)37(45-26-32-18-10-4-11-19-32)36(47-29)34(44-25-31-16-8-3-9-17-31)28-42-24-30-14-6-2-7-15-30/h2-21,29,34-37H,22-28H2,1H3,(H2,39,40,41)/t29?,34-,35+,36+,37-/m1/s1.

What are the key properties of 1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea?

1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea has a molecular weight of 640.78 g/mol, XLogP of 5.98, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,4R,5S)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2-methyl-4-phenylmethoxyoxolan-3-yl]oxyethyl]-3-phenylmethoxyurea is sourced from PubChem (CID 58595005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).