(5S)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-5-carboxamide;methanesulfonic acid

C41H56N4O7S2 — CID 175160605

About (5S)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-5-carboxamide;methanesulfonic acid

(5S)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-5-carboxamide;methanesulfonic acid (PubChem CID 175160605) has the molecular formula C41H56N4O7S2 and a molecular weight of 781.05 g/mol. Its IUPAC name is (5S)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-5-carboxamide;methanesulfonic acid.

Molecular Properties

• Compound Name: (5S)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-5-carboxamide;methanesulfonic acid
• PubChem CID: 175160605
• Molecular Formula: C41H56N4O7S2
• Molecular Weight: 781.05 g/mol
• Exact Mass: 780.36
• IUPAC Name: (5S)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-5-carboxamide;methanesulfonic acid
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)N(CC(C)C)CCC[C@@H]3C(=O)Nc2ccc(S(=O)Cc3cncn3CCC)cc2)cc1.CS(=O)(=O)O
• InChI: InChI=1S/C40H52N4O4S.CH4O3S/c1-5-7-22-47-23-24-48-35-15-10-31(11-16-35)32-12-19-37-38(9-8-21-43(27-30(3)4)39(37)25-32)40(45)42-33-13-17-36(18-14-33)49(46)28-34-26-41-29-44(34)20-6-2;1-5(2,3)4/h10-19,25-26,29-30,38H,5-9,20-24,27-28H2,1-4H3,(H,42,45);1H3,(H,2,3,4)/t38-,49?;/m0./s1
• InChIKey: ICQGSWUDFYPOKJ-MNKMKZSESA-N
• XLogP: 7.95
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.05
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-5-carboxamide;methanesulfonic acid?

The IUPAC name of (5S)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-5-carboxamide;methanesulfonic acid (CID 175160605) is (5S)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-5-carboxamide;methanesulfonic acid.

What is the SMILES notation for (5S)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-5-carboxamide;methanesulfonic acid?

The canonical SMILES for (5S)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-5-carboxamide;methanesulfonic acid is CCCCOCCOc1ccc(-c2ccc3c(c2)N(CC(C)C)CCC[C@@H]3C(=O)Nc2ccc(S(=O)Cc3cncn3CCC)cc2)cc1.CS(=O)(=O)O.

What is the InChIKey of (5S)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-5-carboxamide;methanesulfonic acid?

The InChIKey is ICQGSWUDFYPOKJ-MNKMKZSESA-N. The full InChI is InChI=1S/C40H52N4O4S.CH4O3S/c1-5-7-22-47-23-24-48-35-15-10-31(11-16-35)32-12-19-37-38(9-8-21-43(27-30(3)4)39(37)25-32)40(45)42-33-13-17-36(18-14-33)49(46)28-34-26-41-29-44(34)20-6-2;1-5(2,3)4/h10-19,25-26,29-30,38H,5-9,20-24,27-28H2,1-4H3,(H,42,45);1H3,(H,2,3,4)/t38-,49?;/m0./s1.

What are the key properties of (5S)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-5-carboxamide;methanesulfonic acid?

(5S)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-5-carboxamide;methanesulfonic acid has a molecular weight of 781.05 g/mol, XLogP of 7.95, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-5-carboxamide;methanesulfonic acid is sourced from PubChem (CID 175160605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).