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

C37H51Cl2N3O7 — CID 162391771

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

N-[(2S,3R,4R,5R)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride (PubChem CID 162391771) has the molecular formula C37H51Cl2N3O7 and a molecular weight of 720.74 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5R)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride
• PubChem CID: 162391771
• Molecular Formula: C37H51Cl2N3O7
• Molecular Weight: 720.74 g/mol
• Exact Mass: 719.31
• IUPAC Name: N-[(2S,3R,4R,5R)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride
• SMILES: CCCCCC(=O)NC[C@H](O)[C@@H](O)[C@@H](O)[C@](O)(CO)c1ccc(C)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.Cl.Cl
• InChI: InChI=1S/C37H49N3O7.2ClH/c1-3-4-5-10-33(43)39-22-31(42)34(44)35(45)37(46,23-41)26-12-11-24(2)25(19-26)20-40-36(16-17-36)30-21-38-18-15-28(30)29-8-6-7-9-32(29)47-27-13-14-27;;/h6-9,11-12,15,18-19,21,27,31,34-35,40-42,44-46H,3-5,10,13-14,16-17,20,22-23H2,1-2H3,(H,39,43);2*1H/t31-,34+,35+,37-;;/m0../s1
• InChIKey: ICGNKHQOLXQHRL-XIDBRLPFSA-N
• XLogP: 4.18
• TPSA: 164.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.74
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	7
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 N-[(2S,3R,4R,5R)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride?

The IUPAC name of N-[(2S,3R,4R,5R)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride (CID 162391771) is N-[(2S,3R,4R,5R)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride.

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

The canonical SMILES for N-[(2S,3R,4R,5R)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride is CCCCCC(=O)NC[C@H](O)[C@@H](O)[C@@H](O)[C@](O)(CO)c1ccc(C)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.Cl.Cl.

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

The InChIKey is ICGNKHQOLXQHRL-XIDBRLPFSA-N. The full InChI is InChI=1S/C37H49N3O7.2ClH/c1-3-4-5-10-33(43)39-22-31(42)34(44)35(45)37(46,23-41)26-12-11-24(2)25(19-26)20-40-36(16-17-36)30-21-38-18-15-28(30)29-8-6-7-9-32(29)47-27-13-14-27;;/h6-9,11-12,15,18-19,21,27,31,34-35,40-42,44-46H,3-5,10,13-14,16-17,20,22-23H2,1-2H3,(H,39,43);2*1H/t31-,34+,35+,37-;;/m0../s1.

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

N-[(2S,3R,4R,5R)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride has a molecular weight of 720.74 g/mol, XLogP of 4.18, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5R)-5-[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-methylphenyl]-2,3,4,5,6-pentahydroxyhexyl]hexanamide;dihydrochloride is sourced from PubChem (CID 162391771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).