(2,3,5,6-tetrafluorophenyl) 3-[5-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl-methylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylpropanoate

C45H55F4N5O8S — CID 155406990

About (2,3,5,6-tetrafluorophenyl) 3-[5-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl-methylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylpropanoate

(2,3,5,6-tetrafluorophenyl) 3-[5-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl-methylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylpropanoate (PubChem CID 155406990) has the molecular formula C45H55F4N5O8S and a molecular weight of 902.02 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[5-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl-methylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: (2,3,5,6-tetrafluorophenyl) 3-[5-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl-methylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylpropanoate
• PubChem CID: 155406990
• Molecular Formula: C45H55F4N5O8S
• Molecular Weight: 902.02 g/mol
• Exact Mass: 901.37
• IUPAC Name: (2,3,5,6-tetrafluorophenyl) 3-[5-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl-methylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylpropanoate
• SMILES: CCCN(CCCN(C)C(=O)CCC(C)(C)OCC(C)(C)C(=O)Oc1c(F)c(F)cc(F)c1F)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1
• InChI: InChI=1S/C45H55F4N5O8S/c1-7-16-53(18-9-17-52(6)38(56)14-15-45(4,5)61-27-44(2,3)43(58)62-41-39(48)34(46)23-35(47)40(41)49)42(57)32-19-31-13-12-30(21-36(31)51-37(50)22-32)29-10-8-11-33(20-29)63(59,60)54-24-28(25-54)26-55/h8,10-13,19-21,23,28,55H,7,9,14-18,22,24-27H2,1-6H3,(H2,50,51)
• InChIKey: GTHYFRNIRMDEJG-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 172.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.02
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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) 3-[5-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl-methylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylpropanoate?

The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[5-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl-methylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylpropanoate (CID 155406990) is (2,3,5,6-tetrafluorophenyl) 3-[5-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl-methylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylpropanoate.

What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[5-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl-methylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylpropanoate?

The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[5-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl-methylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylpropanoate is CCCN(CCCN(C)C(=O)CCC(C)(C)OCC(C)(C)C(=O)Oc1c(F)c(F)cc(F)c1F)C(=O)C1=Cc2ccc(-c3cccc(S(=O)(=O)N4CC(CO)C4)c3)cc2N=C(N)C1.

What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[5-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl-methylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylpropanoate?

The InChIKey is GTHYFRNIRMDEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55F4N5O8S/c1-7-16-53(18-9-17-52(6)38(56)14-15-45(4,5)61-27-44(2,3)43(58)62-41-39(48)34(46)23-35(47)40(41)49)42(57)32-19-31-13-12-30(21-36(31)51-37(50)22-32)29-10-8-11-33(20-29)63(59,60)54-24-28(25-54)26-55/h8,10-13,19-21,23,28,55H,7,9,14-18,22,24-27H2,1-6H3,(H2,50,51).

What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[5-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl-methylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylpropanoate?

(2,3,5,6-tetrafluorophenyl) 3-[5-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl-methylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylpropanoate has a molecular weight of 902.02 g/mol, XLogP of 6.59, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,5,6-tetrafluorophenyl) 3-[5-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl-methylamino]-2-methyl-5-oxopentan-2-yl]oxy-2,2-dimethylpropanoate is sourced from PubChem (CID 155406990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).