5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride

C37H59ClN3O4S- — CID 158812847

About 5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride

5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride (PubChem CID 158812847) has the molecular formula C37H59ClN3O4S- and a molecular weight of 677.42 g/mol. Its IUPAC name is 5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride.

Molecular Properties

• Compound Name: 5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride
• PubChem CID: 158812847
• Molecular Formula: C37H59ClN3O4S-
• Molecular Weight: 677.42 g/mol
• Exact Mass: 676.39
• IUPAC Name: 5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)CCCCN(CC)C(C)CC)c2)[C@H]1O.[Cl-]
• InChI: InChI=1S/C37H59N3O4S.ClH/c1-8-12-22-37(23-13-9-2)27-45(43,44)33-21-20-31(39(6)7)26-32(33)35(36(37)42)29-17-16-18-30(25-29)38-34(41)19-14-15-24-40(11-4)28(5)10-3;/h16-18,20-21,25-26,28,35-36,42H,8-15,19,22-24,27H2,1-7H3,(H,38,41);1H/p-1/t28?,35-,36-;/m1./s1
• InChIKey: CJXFJLZHNWEXSB-IWZYJQIISA-M
• XLogP: 4.63
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.42
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride?

The IUPAC name of 5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride (CID 158812847) is 5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride.

What is the SMILES notation for 5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride?

The canonical SMILES for 5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)CCCCN(CC)C(C)CC)c2)[C@H]1O.[Cl-].

What is the InChIKey of 5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride?

The InChIKey is CJXFJLZHNWEXSB-IWZYJQIISA-M. The full InChI is InChI=1S/C37H59N3O4S.ClH/c1-8-12-22-37(23-13-9-2)27-45(43,44)33-21-20-31(39(6)7)26-32(33)35(36(37)42)29-17-16-18-30(25-29)38-34(41)19-14-15-24-40(11-4)28(5)10-3;/h16-18,20-21,25-26,28,35-36,42H,8-15,19,22-24,27H2,1-7H3,(H,38,41);1H/p-1/t28?,35-,36-;/m1./s1.

What are the key properties of 5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride?

5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride has a molecular weight of 677.42 g/mol, XLogP of 4.63, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride is sourced from PubChem (CID 158812847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).