(2,3,5,6-tetrafluorophenyl) 4-[5-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate

C49H63F4N5O8S — CID 155403045

About (2,3,5,6-tetrafluorophenyl) 4-[5-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate

(2,3,5,6-tetrafluorophenyl) 4-[5-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate (PubChem CID 155403045) has the molecular formula C49H63F4N5O8S and a molecular weight of 958.13 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 4-[5-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 4-[5-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate
• PubChem CID: 155403045
• Molecular Formula: C49H63F4N5O8S
• Molecular Weight: 958.13 g/mol
• Exact Mass: 957.43
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 4-[5-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate
• SMILES: CCCN(CCC)C(=O)C1=Cc2c(CCCCNC(=O)CCC(C)(C)OCCC(C)(C)C(=O)Oc3c(F)c(F)cc(F)c3F)cc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C49H63F4N5O8S/c1-7-19-57(20-8-2)46(61)35-24-37-33(22-34(25-40(37)56-41(54)26-35)32-13-11-14-36(23-32)67(63,64)58-28-31(29-58)30-59)12-9-10-18-55-42(60)15-16-49(5,6)65-21-17-48(3,4)47(62)66-45-43(52)38(50)27-39(51)44(45)53/h11,13-14,22-25,27,31,59H,7-10,12,15-21,26,28-30H2,1-6H3,(H2,54,56)(H,55,60)
• InChIKey: SBYABUGLYMSFDJ-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 180.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.13
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-[5-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate (CID 155403045) is (2,3,5,6-tetrafluorophenyl) 4-[5-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 4-[5-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 4-[5-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate is CCCN(CCC)C(=O)C1=Cc2c(CCCCNC(=O)CCC(C)(C)OCCC(C)(C)C(=O)Oc3c(F)c(F)cc(F)c3F)cc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 4-[5-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate?

The InChIKey is SBYABUGLYMSFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63F4N5O8S/c1-7-19-57(20-8-2)46(61)35-24-37-33(22-34(25-40(37)56-41(54)26-35)32-13-11-14-36(23-32)67(63,64)58-28-31(29-58)30-59)12-9-10-18-55-42(60)15-16-49(5,6)65-21-17-48(3,4)47(62)66-45-43(52)38(50)27-39(51)44(45)53/h11,13-14,22-25,27,31,59H,7-10,12,15-21,26,28-30H2,1-6H3,(H2,54,56)(H,55,60).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 4-[5-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate?

(2,3,5,6-tetrafluorophenyl) 4-[5-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate has a molecular weight of 958.13 g/mol, XLogP of 7.98, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 4-[5-[4-[2-amino-4-(dipropylcarbamoyl)-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepin-6-yl]butylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylbutanoate is sourced from PubChem (CID 155403045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).