14-amino-18-[(3-buta-1,3-dienyl-6-ethyl-2-methyl-2,3-dihydropyrazin-5-yl)oxy]-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide

C32H46F2N6O6S — CID 123619118

About 14-amino-18-[(3-buta-1,3-dienyl-6-ethyl-2-methyl-2,3-dihydropyrazin-5-yl)oxy]-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide

14-amino-18-[(3-buta-1,3-dienyl-6-ethyl-2-methyl-2,3-dihydropyrazin-5-yl)oxy]-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide (PubChem CID 123619118) has the molecular formula C32H46F2N6O6S and a molecular weight of 680.82 g/mol. Its IUPAC name is 14-amino-18-[(3-buta-1,3-dienyl-6-ethyl-2-methyl-2,3-dihydropyrazin-5-yl)oxy]-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide.

Molecular Properties

• Compound Name: 14-amino-18-[(3-buta-1,3-dienyl-6-ethyl-2-methyl-2,3-dihydropyrazin-5-yl)oxy]-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
• PubChem CID: 123619118
• Molecular Formula: C32H46F2N6O6S
• Molecular Weight: 680.82 g/mol
• Exact Mass: 680.32
• IUPAC Name: 14-amino-18-[(3-buta-1,3-dienyl-6-ethyl-2-methyl-2,3-dihydropyrazin-5-yl)oxy]-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide
• SMILES: C=CC=CC1N=C(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4CC(F)(F)CCCCCC(N)C(=O)N3C2)C(CC)=NC1C
• InChI: InChI=1S/C32H46F2N6O6S/c1-4-6-11-25-19(3)36-24(5-2)28(37-25)46-21-15-26-27(41)38-32(30(43)39-47(44,45)22-12-13-22)17-20(32)16-31(33,34)14-9-7-8-10-23(35)29(42)40(26)18-21/h4,6,11,19-23,25-26H,1,5,7-10,12-18,35H2,2-3H3,(H,38,41)(H,39,43)
• InChIKey: HTJCNEQMNOMXIB-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 172.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.82
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-amino-18-[(3-buta-1,3-dienyl-6-ethyl-2-methyl-2,3-dihydropyrazin-5-yl)oxy]-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?

The IUPAC name of 14-amino-18-[(3-buta-1,3-dienyl-6-ethyl-2-methyl-2,3-dihydropyrazin-5-yl)oxy]-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide (CID 123619118) is 14-amino-18-[(3-buta-1,3-dienyl-6-ethyl-2-methyl-2,3-dihydropyrazin-5-yl)oxy]-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide.

What is the SMILES notation for 14-amino-18-[(3-buta-1,3-dienyl-6-ethyl-2-methyl-2,3-dihydropyrazin-5-yl)oxy]-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?

The canonical SMILES for 14-amino-18-[(3-buta-1,3-dienyl-6-ethyl-2-methyl-2,3-dihydropyrazin-5-yl)oxy]-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide is C=CC=CC1N=C(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5CC5)CC4CC(F)(F)CCCCCC(N)C(=O)N3C2)C(CC)=NC1C.

What is the InChIKey of 14-amino-18-[(3-buta-1,3-dienyl-6-ethyl-2-methyl-2,3-dihydropyrazin-5-yl)oxy]-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?

The InChIKey is HTJCNEQMNOMXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F2N6O6S/c1-4-6-11-25-19(3)36-24(5-2)28(37-25)46-21-15-26-27(41)38-32(30(43)39-47(44,45)22-12-13-22)17-20(32)16-31(33,34)14-9-7-8-10-23(35)29(42)40(26)18-21/h4,6,11,19-23,25-26H,1,5,7-10,12-18,35H2,2-3H3,(H,38,41)(H,39,43).

What are the key properties of 14-amino-18-[(3-buta-1,3-dienyl-6-ethyl-2-methyl-2,3-dihydropyrazin-5-yl)oxy]-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide?

14-amino-18-[(3-buta-1,3-dienyl-6-ethyl-2-methyl-2,3-dihydropyrazin-5-yl)oxy]-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide has a molecular weight of 680.82 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 14-amino-18-[(3-buta-1,3-dienyl-6-ethyl-2-methyl-2,3-dihydropyrazin-5-yl)oxy]-N-cyclopropylsulfonyl-8,8-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxamide is sourced from PubChem (CID 123619118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).