17-(5-amino-2,2,4,4-tetramethylpentyl)-13-(3,5-difluoro-2-pyridinyl)-8-(2-hydroxyethyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione

C36H44F2N6O5S — CID 178028696

About 17-(5-amino-2,2,4,4-tetramethylpentyl)-13-(3,5-difluoro-2-pyridinyl)-8-(2-hydroxyethyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione

17-(5-amino-2,2,4,4-tetramethylpentyl)-13-(3,5-difluoro-2-pyridinyl)-8-(2-hydroxyethyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione (PubChem CID 178028696) has the molecular formula C36H44F2N6O5S and a molecular weight of 710.85 g/mol. Its IUPAC name is 17-(5-amino-2,2,4,4-tetramethylpentyl)-13-(3,5-difluoro-2-pyridinyl)-8-(2-hydroxyethyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione.

Molecular Properties

• Compound Name: 17-(5-amino-2,2,4,4-tetramethylpentyl)-13-(3,5-difluoro-2-pyridinyl)-8-(2-hydroxyethyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione
• PubChem CID: 178028696
• Molecular Formula: C36H44F2N6O5S
• Molecular Weight: 710.85 g/mol
• Exact Mass: 710.31
• IUPAC Name: 17-(5-amino-2,2,4,4-tetramethylpentyl)-13-(3,5-difluoro-2-pyridinyl)-8-(2-hydroxyethyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione
• SMILES: Cn1cc2c3c(cn(CC(C)(C)CC(C)(C)CN)c3c1=O)CN(c1ncc(F)cc1F)c1cc3c(cc1-2)C(S(C)(=O)=O)CCN(CCO)C3=O
• InChI: InChI=1S/C36H44F2N6O5S/c1-35(2,19-39)18-36(3,4)20-43-15-21-16-44(32-27(38)11-22(37)14-40-32)28-13-25-24(12-23(28)26-17-41(5)34(47)31(43)30(21)26)29(50(6,48)49)7-8-42(9-10-45)33(25)46/h11-15,17,29,45H,7-10,16,18-20,39H2,1-6H3
• InChIKey: LFDQIPVTCPAVAP-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 143.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.85
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(5-amino-2,2,4,4-tetramethylpentyl)-13-(3,5-difluoro-2-pyridinyl)-8-(2-hydroxyethyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione?

The IUPAC name of 17-(5-amino-2,2,4,4-tetramethylpentyl)-13-(3,5-difluoro-2-pyridinyl)-8-(2-hydroxyethyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione (CID 178028696) is 17-(5-amino-2,2,4,4-tetramethylpentyl)-13-(3,5-difluoro-2-pyridinyl)-8-(2-hydroxyethyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione.

What is the SMILES notation for 17-(5-amino-2,2,4,4-tetramethylpentyl)-13-(3,5-difluoro-2-pyridinyl)-8-(2-hydroxyethyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione?

The canonical SMILES for 17-(5-amino-2,2,4,4-tetramethylpentyl)-13-(3,5-difluoro-2-pyridinyl)-8-(2-hydroxyethyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione is Cn1cc2c3c(cn(CC(C)(C)CC(C)(C)CN)c3c1=O)CN(c1ncc(F)cc1F)c1cc3c(cc1-2)C(S(C)(=O)=O)CCN(CCO)C3=O.

What is the InChIKey of 17-(5-amino-2,2,4,4-tetramethylpentyl)-13-(3,5-difluoro-2-pyridinyl)-8-(2-hydroxyethyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione?

The InChIKey is LFDQIPVTCPAVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N6O5S/c1-35(2,19-39)18-36(3,4)20-43-15-21-16-44(32-27(38)11-22(37)14-40-32)28-13-25-24(12-23(28)26-17-41(5)34(47)31(43)30(21)26)29(50(6,48)49)7-8-42(9-10-45)33(25)46/h11-15,17,29,45H,7-10,16,18-20,39H2,1-6H3.

What are the key properties of 17-(5-amino-2,2,4,4-tetramethylpentyl)-13-(3,5-difluoro-2-pyridinyl)-8-(2-hydroxyethyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione?

17-(5-amino-2,2,4,4-tetramethylpentyl)-13-(3,5-difluoro-2-pyridinyl)-8-(2-hydroxyethyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione has a molecular weight of 710.85 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5-amino-2,2,4,4-tetramethylpentyl)-13-(3,5-difluoro-2-pyridinyl)-8-(2-hydroxyethyl)-20-methyl-5-methylsulfonyl-8,13,17,20-tetrazapentacyclo[13.6.1.02,12.04,10.018,22]docosa-1(21),2,4(10),11,15,18(22)-hexaene-9,19-dione is sourced from PubChem (CID 178028696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).