[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-imidazol-1-ylpropoxy)phenyl]butan-2-yl]carbamic acid

C28H36N4O8S — CID 69010114

About [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-imidazol-1-ylpropoxy)phenyl]butan-2-yl]carbamic acid

[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-imidazol-1-ylpropoxy)phenyl]butan-2-yl]carbamic acid (PubChem CID 69010114) has the molecular formula C28H36N4O8S and a molecular weight of 588.68 g/mol. Its IUPAC name is [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-imidazol-1-ylpropoxy)phenyl]butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-imidazol-1-ylpropoxy)phenyl]butan-2-yl]carbamic acid
• PubChem CID: 69010114
• Molecular Formula: C28H36N4O8S
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.23
• IUPAC Name: [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-imidazol-1-ylpropoxy)phenyl]butan-2-yl]carbamic acid
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCn2ccnc2)cc1)NC(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H36N4O8S/c1-20(2)16-32(41(36,37)23-8-9-26-27(15-23)40-19-39-26)17-25(33)24(30-28(34)35)14-21-4-6-22(7-5-21)38-13-3-11-31-12-10-29-18-31/h4-10,12,15,18,20,24-25,30,33H,3,11,13-14,16-17,19H2,1-2H3,(H,34,35)/t24-,25+/m0/s1
• InChIKey: UYKJUHYZEYCERB-LOSJGSFVSA-N
• XLogP: 2.97
• TPSA: 152.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
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 [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-imidazol-1-ylpropoxy)phenyl]butan-2-yl]carbamic acid?

The IUPAC name of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-imidazol-1-ylpropoxy)phenyl]butan-2-yl]carbamic acid (CID 69010114) is [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-imidazol-1-ylpropoxy)phenyl]butan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-imidazol-1-ylpropoxy)phenyl]butan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-imidazol-1-ylpropoxy)phenyl]butan-2-yl]carbamic acid is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCn2ccnc2)cc1)NC(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-imidazol-1-ylpropoxy)phenyl]butan-2-yl]carbamic acid?

The InChIKey is UYKJUHYZEYCERB-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H36N4O8S/c1-20(2)16-32(41(36,37)23-8-9-26-27(15-23)40-19-39-26)17-25(33)24(30-28(34)35)14-21-4-6-22(7-5-21)38-13-3-11-31-12-10-29-18-31/h4-10,12,15,18,20,24-25,30,33H,3,11,13-14,16-17,19H2,1-2H3,(H,34,35)/t24-,25+/m0/s1.

What are the key properties of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-imidazol-1-ylpropoxy)phenyl]butan-2-yl]carbamic acid?

[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-imidazol-1-ylpropoxy)phenyl]butan-2-yl]carbamic acid has a molecular weight of 588.68 g/mol, XLogP of 2.97, 15 rotatable bonds, 3 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(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-imidazol-1-ylpropoxy)phenyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 69010114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).