[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid

C29H37N3O9S — CID 57364578

About [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid

[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid (PubChem CID 57364578) has the molecular formula C29H37N3O9S and a molecular weight of 603.69 g/mol. Its IUPAC name is [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid
• PubChem CID: 57364578
• Molecular Formula: C29H37N3O9S
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.23
• IUPAC Name: [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid
• SMILES: CC(C)(CCC#N)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C1COCOC1)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H37N3O9S/c1-29(2,11-6-12-30)18-31(42(36,37)23-9-10-26-27(14-23)41-20-40-26)15-25(33)24(13-21-7-4-3-5-8-21)32(28(34)35)22-16-38-19-39-17-22/h3-5,7-10,14,22,24-25,33H,6,11,13,15-20H2,1-2H3,(H,34,35)/t24-,25+/m0/s1
• InChIKey: DTSNFPDYZYCTRQ-LOSJGSFVSA-N
• XLogP: 3.06
• TPSA: 158.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid?

The IUPAC name of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid (CID 57364578) is [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid.

What is the SMILES notation for [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid?

The canonical SMILES for [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid is CC(C)(CCC#N)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C1COCOC1)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid?

The InChIKey is DTSNFPDYZYCTRQ-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H37N3O9S/c1-29(2,11-6-12-30)18-31(42(36,37)23-9-10-26-27(14-23)41-20-40-26)15-25(33)24(13-21-7-4-3-5-8-21)32(28(34)35)22-16-38-19-39-17-22/h3-5,7-10,14,22,24-25,33H,6,11,13,15-20H2,1-2H3,(H,34,35)/t24-,25+/m0/s1.

What are the key properties of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid?

[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid has a molecular weight of 603.69 g/mol, XLogP of 3.06, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-(1,3-dioxan-5-yl)carbamic acid is sourced from PubChem (CID 57364578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).