3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-4,5-dimethoxybenzamide

C30H35F3N2O7S — CID 172877440

About 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-4,5-dimethoxybenzamide

3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-4,5-dimethoxybenzamide (PubChem CID 172877440) has the molecular formula C30H35F3N2O7S and a molecular weight of 624.68 g/mol. Its IUPAC name is 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-4,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-4,5-dimethoxybenzamide
• PubChem CID: 172877440
• Molecular Formula: C30H35F3N2O7S
• Molecular Weight: 624.68 g/mol
• Exact Mass: 624.21
• IUPAC Name: 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-4,5-dimethoxybenzamide
• SMILES: COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc(O)c1OC
• InChI: InChI=1S/C30H35F3N2O7S/c1-19(2)17-35(43(39,40)23-12-10-22(11-13-23)30(31,32)33)18-26(37)24(14-20-8-6-5-7-9-20)34-29(38)21-15-25(36)28(42-4)27(16-21)41-3/h5-13,15-16,19,24,26,36-37H,14,17-18H2,1-4H3,(H,34,38)/t24-,26+/m0/s1
• InChIKey: BZONQVOSMZAZID-AZGAKELHSA-N
• XLogP: 4.48
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.68
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-4,5-dimethoxybenzamide?

The IUPAC name of 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-4,5-dimethoxybenzamide (CID 172877440) is 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-4,5-dimethoxybenzamide.

What is the SMILES notation for 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-4,5-dimethoxybenzamide?

The canonical SMILES for 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-4,5-dimethoxybenzamide is COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc(O)c1OC.

What is the InChIKey of 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-4,5-dimethoxybenzamide?

The InChIKey is BZONQVOSMZAZID-AZGAKELHSA-N. The full InChI is InChI=1S/C30H35F3N2O7S/c1-19(2)17-35(43(39,40)23-12-10-22(11-13-23)30(31,32)33)18-26(37)24(14-20-8-6-5-7-9-20)34-29(38)21-15-25(36)28(42-4)27(16-21)41-3/h5-13,15-16,19,24,26,36-37H,14,17-18H2,1-4H3,(H,34,38)/t24-,26+/m0/s1.

What are the key properties of 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-4,5-dimethoxybenzamide?

3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-4,5-dimethoxybenzamide has a molecular weight of 624.68 g/mol, XLogP of 4.48, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-4,5-dimethoxybenzamide is sourced from PubChem (CID 172877440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).