2-[(2S,3R,4R)-4-butoxy-3-methyloxolan-2-yl]oxyethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C33H50N2O9S — CID 67963367

About 2-[(2S,3R,4R)-4-butoxy-3-methyloxolan-2-yl]oxyethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

2-[(2S,3R,4R)-4-butoxy-3-methyloxolan-2-yl]oxyethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 67963367) has the molecular formula C33H50N2O9S and a molecular weight of 650.84 g/mol. Its IUPAC name is 2-[(2S,3R,4R)-4-butoxy-3-methyloxolan-2-yl]oxyethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R)-4-butoxy-3-methyloxolan-2-yl]oxyethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 67963367
• Molecular Formula: C33H50N2O9S
• Molecular Weight: 650.84 g/mol
• Exact Mass: 650.32
• IUPAC Name: 2-[(2S,3R,4R)-4-butoxy-3-methyloxolan-2-yl]oxyethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CCCCO[C@H]1CO[C@H](OCCOC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)[C@@H]1C
• InChI: InChI=1S/C33H50N2O9S/c1-6-7-17-41-31-23-44-32(25(31)4)42-18-19-43-33(37)34-29(20-26-11-9-8-10-12-26)30(36)22-35(21-24(2)3)45(38,39)28-15-13-27(40-5)14-16-28/h8-16,24-25,29-32,36H,6-7,17-23H2,1-5H3,(H,34,37)/t25-,29+,30-,31+,32+/m1/s1
• InChIKey: SPGKWNBUIOEACJ-CANUFQTHSA-N
• XLogP: 4.23
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.84
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R)-4-butoxy-3-methyloxolan-2-yl]oxyethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 2-[(2S,3R,4R)-4-butoxy-3-methyloxolan-2-yl]oxyethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 67963367) is 2-[(2S,3R,4R)-4-butoxy-3-methyloxolan-2-yl]oxyethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 2-[(2S,3R,4R)-4-butoxy-3-methyloxolan-2-yl]oxyethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 2-[(2S,3R,4R)-4-butoxy-3-methyloxolan-2-yl]oxyethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CCCCO[C@H]1CO[C@H](OCCOC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)[C@@H]1C.

What is the InChIKey of 2-[(2S,3R,4R)-4-butoxy-3-methyloxolan-2-yl]oxyethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is SPGKWNBUIOEACJ-CANUFQTHSA-N. The full InChI is InChI=1S/C33H50N2O9S/c1-6-7-17-41-31-23-44-32(25(31)4)42-18-19-43-33(37)34-29(20-26-11-9-8-10-12-26)30(36)22-35(21-24(2)3)45(38,39)28-15-13-27(40-5)14-16-28/h8-16,24-25,29-32,36H,6-7,17-23H2,1-5H3,(H,34,37)/t25-,29+,30-,31+,32+/m1/s1.

What are the key properties of 2-[(2S,3R,4R)-4-butoxy-3-methyloxolan-2-yl]oxyethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

2-[(2S,3R,4R)-4-butoxy-3-methyloxolan-2-yl]oxyethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 650.84 g/mol, XLogP of 4.23, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R)-4-butoxy-3-methyloxolan-2-yl]oxyethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 67963367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).