[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-4-(1,3-dioxan-5-yl)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid

C34H42N2O11S — CID 87654973

About [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-4-(1,3-dioxan-5-yl)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid

[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-4-(1,3-dioxan-5-yl)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid (PubChem CID 87654973) has the molecular formula C34H42N2O11S and a molecular weight of 686.78 g/mol. Its IUPAC name is [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-4-(1,3-dioxan-5-yl)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-4-(1,3-dioxan-5-yl)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid
• PubChem CID: 87654973
• Molecular Formula: C34H42N2O11S
• Molecular Weight: 686.78 g/mol
• Exact Mass: 686.25
• IUPAC Name: [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-4-(1,3-dioxan-5-yl)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid
• SMILES: CCC(CC)ON(C(C1COCOC1)[C@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H42N2O11S/c1-3-26(4-2)47-36(48(40,41)28-14-15-30-31(17-28)46-22-45-30)32(25-19-42-21-43-20-25)33(37)29(35-34(38)39)16-23-10-12-27(13-11-23)44-18-24-8-6-5-7-9-24/h5-15,17,25-26,29,32-33,35,37H,3-4,16,18-22H2,1-2H3,(H,38,39)/t29-,32?,33+/m0/s1
• InChIKey: SFUMRQHDMUHLDZ-YEQPRNQZSA-N
• XLogP: 4.33
• TPSA: 162.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.78
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-4-(1,3-dioxan-5-yl)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid (CID 87654973) is [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-4-(1,3-dioxan-5-yl)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid.

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

The canonical SMILES for [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-4-(1,3-dioxan-5-yl)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid is CCC(CC)ON(C(C1COCOC1)[C@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-4-(1,3-dioxan-5-yl)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid?

The InChIKey is SFUMRQHDMUHLDZ-YEQPRNQZSA-N. The full InChI is InChI=1S/C34H42N2O11S/c1-3-26(4-2)47-36(48(40,41)28-14-15-30-31(17-28)46-22-45-30)32(25-19-42-21-43-20-25)33(37)29(35-34(38)39)16-23-10-12-27(13-11-23)44-18-24-8-6-5-7-9-24/h5-15,17,25-26,29,32-33,35,37H,3-4,16,18-22H2,1-2H3,(H,38,39)/t29-,32?,33+/m0/s1.

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

[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-4-(1,3-dioxan-5-yl)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid has a molecular weight of 686.78 g/mol, XLogP of 4.33, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-4-(1,3-dioxan-5-yl)-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid is sourced from PubChem (CID 87654973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).