benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate

C35H45N3O8S — CID 69264313

About benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate

benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate (PubChem CID 69264313) has the molecular formula C35H45N3O8S and a molecular weight of 667.83 g/mol. Its IUPAC name is benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate
• PubChem CID: 69264313
• Molecular Formula: C35H45N3O8S
• Molecular Weight: 667.83 g/mol
• Exact Mass: 667.29
• IUPAC Name: benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate
• SMILES: CC(C)CN(C(O)(CCNC(=O)CC(C)(C)CNC(=O)OCc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H45N3O8S/c1-26(2)22-38(47(42,43)29-15-16-30-31(19-29)46-25-45-30)35(41,20-27-11-7-5-8-12-27)17-18-36-32(39)21-34(3,4)24-37-33(40)44-23-28-13-9-6-10-14-28/h5-16,19,26,41H,17-18,20-25H2,1-4H3,(H,36,39)(H,37,40)
• InChIKey: SNYIWGOEGXFRBA-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.83
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate?

The IUPAC name of benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate (CID 69264313) is benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate.

What is the SMILES notation for benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate?

The canonical SMILES for benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate is CC(C)CN(C(O)(CCNC(=O)CC(C)(C)CNC(=O)OCc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate?

The InChIKey is SNYIWGOEGXFRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O8S/c1-26(2)22-38(47(42,43)29-15-16-30-31(19-29)46-25-45-30)35(41,20-27-11-7-5-8-12-27)17-18-36-32(39)21-34(3,4)24-37-33(40)44-23-28-13-9-6-10-14-28/h5-16,19,26,41H,17-18,20-25H2,1-4H3,(H,36,39)(H,37,40).

What are the key properties of benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate?

benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate has a molecular weight of 667.83 g/mol, XLogP of 4.84, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[3-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-4-phenylbutyl]amino]-2,2-dimethyl-4-oxobutyl]carbamate is sourced from PubChem (CID 69264313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).