5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methylsulfonylpropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide

C41H57N3O9S — CID 175607886

About 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methylsulfonylpropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide

5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methylsulfonylpropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide (PubChem CID 175607886) has the molecular formula C41H57N3O9S and a molecular weight of 767.99 g/mol. Its IUPAC name is 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methylsulfonylpropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide.

Molecular Properties

• Compound Name: 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methylsulfonylpropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
• PubChem CID: 175607886
• Molecular Formula: C41H57N3O9S
• Molecular Weight: 767.99 g/mol
• Exact Mass: 767.38
• IUPAC Name: 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methylsulfonylpropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
• SMILES: Cc1ccc(C(C)CCCC(=O)N(CCCS(C)(=O)=O)CC(O)C(O)C(O)C(O)CO)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1
• InChI: InChI=1S/C41H57N3O9S/c1-27(8-6-11-38(48)44(20-7-21-54(3,51)52)25-35(46)39(49)40(50)36(47)26-45)29-13-12-28(2)30(22-29)23-43-41(17-18-41)34-24-42-19-16-32(34)33-9-4-5-10-37(33)53-31-14-15-31/h4-5,9-10,12-13,16,19,22,24,27,31,35-36,39-40,43,45-47,49-50H,6-8,11,14-15,17-18,20-21,23,25-26H2,1-3H3
• InChIKey: PYXWDTSFJQIZCL-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 189.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.99
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methylsulfonylpropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide?

The IUPAC name of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methylsulfonylpropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide (CID 175607886) is 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methylsulfonylpropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide.

What is the SMILES notation for 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methylsulfonylpropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide?

The canonical SMILES for 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methylsulfonylpropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide is Cc1ccc(C(C)CCCC(=O)N(CCCS(C)(=O)=O)CC(O)C(O)C(O)C(O)CO)cc1CNC1(c2cnccc2-c2ccccc2OC2CC2)CC1.

What is the InChIKey of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methylsulfonylpropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide?

The InChIKey is PYXWDTSFJQIZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N3O9S/c1-27(8-6-11-38(48)44(20-7-21-54(3,51)52)25-35(46)39(49)40(50)36(47)26-45)29-13-12-28(2)30(22-29)23-43-41(17-18-41)34-24-42-19-16-32(34)33-9-4-5-10-37(33)53-31-14-15-31/h4-5,9-10,12-13,16,19,22,24,27,31,35-36,39-40,43,45-47,49-50H,6-8,11,14-15,17-18,20-21,23,25-26H2,1-3H3.

What are the key properties of 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methylsulfonylpropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide?

5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methylsulfonylpropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide has a molecular weight of 767.99 g/mol, XLogP of 3.35, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-N-(3-methylsulfonylpropyl)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide is sourced from PubChem (CID 175607886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).