(2,3,5,6-tetrafluorophenyl) 4-[6-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-methyl-6-oxohexan-3-yl]oxy-2,2-dimethylbutanoate

C46H57F4N5O7S — CID 155742536

About (2,3,5,6-tetrafluorophenyl) 4-[6-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-methyl-6-oxohexan-3-yl]oxy-2,2-dimethylbutanoate

(2,3,5,6-tetrafluorophenyl) 4-[6-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-methyl-6-oxohexan-3-yl]oxy-2,2-dimethylbutanoate (PubChem CID 155742536) has the molecular formula C46H57F4N5O7S and a molecular weight of 900.05 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 4-[6-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-methyl-6-oxohexan-3-yl]oxy-2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 4-[6-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-methyl-6-oxohexan-3-yl]oxy-2,2-dimethylbutanoate
• PubChem CID: 155742536
• Molecular Formula: C46H57F4N5O7S
• Molecular Weight: 900.05 g/mol
• Exact Mass: 899.39
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 4-[6-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-methyl-6-oxohexan-3-yl]oxy-2,2-dimethylbutanoate
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CNC(=O)CCC(C)(CC)OCCC(C)(C)C(=O)Oc5c(F)c(F)cc(F)c5F)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C46H57F4N5O7S/c1-7-18-54(19-8-2)43(57)33-21-32-14-13-31(23-37(32)53-38(51)24-33)30-11-10-12-34(22-30)63(59,60)55-27-29(28-55)26-52-39(56)15-16-46(6,9-3)61-20-17-45(4,5)44(58)62-42-40(49)35(47)25-36(48)41(42)50/h10-14,21-23,25,29H,7-9,15-20,24,26-28H2,1-6H3,(H2,51,53)(H,52,56)
• InChIKey: TTYCQYAGQGWILU-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 160.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.05
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-[6-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-methyl-6-oxohexan-3-yl]oxy-2,2-dimethylbutanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-[6-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-methyl-6-oxohexan-3-yl]oxy-2,2-dimethylbutanoate (CID 155742536) is (2,3,5,6-tetrafluorophenyl) 4-[6-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-methyl-6-oxohexan-3-yl]oxy-2,2-dimethylbutanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 4-[6-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-methyl-6-oxohexan-3-yl]oxy-2,2-dimethylbutanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 4-[6-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-methyl-6-oxohexan-3-yl]oxy-2,2-dimethylbutanoate is CCCN(CCC)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CNC(=O)CCC(C)(CC)OCCC(C)(C)C(=O)Oc5c(F)c(F)cc(F)c5F)C4)c3)cc2N=C(N)C1.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 4-[6-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-methyl-6-oxohexan-3-yl]oxy-2,2-dimethylbutanoate?

The InChIKey is TTYCQYAGQGWILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57F4N5O7S/c1-7-18-54(19-8-2)43(57)33-21-32-14-13-31(23-37(32)53-38(51)24-33)30-11-10-12-34(22-30)63(59,60)55-27-29(28-55)26-52-39(56)15-16-46(6,9-3)61-20-17-45(4,5)44(58)62-42-40(49)35(47)25-36(48)41(42)50/h10-14,21-23,25,29H,7-9,15-20,24,26-28H2,1-6H3,(H2,51,53)(H,52,56).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 4-[6-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-methyl-6-oxohexan-3-yl]oxy-2,2-dimethylbutanoate?

(2,3,5,6-tetrafluorophenyl) 4-[6-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-methyl-6-oxohexan-3-yl]oxy-2,2-dimethylbutanoate has a molecular weight of 900.05 g/mol, XLogP of 8.06, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 4-[6-[[1-[3-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-3-methyl-6-oxohexan-3-yl]oxy-2,2-dimethylbutanoate is sourced from PubChem (CID 155742536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).