4-amino-N-[2-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)sulfanyl]ethyl]butanamide

C25H25FN4O5S — CID 170347881

About 4-amino-N-[2-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)sulfanyl]ethyl]butanamide

4-amino-N-[2-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)sulfanyl]ethyl]butanamide (PubChem CID 170347881) has the molecular formula C25H25FN4O5S and a molecular weight of 512.56 g/mol. Its IUPAC name is 4-amino-N-[2-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)sulfanyl]ethyl]butanamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)sulfanyl]ethyl]butanamide
• PubChem CID: 170347881
• Molecular Formula: C25H25FN4O5S
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.15
• IUPAC Name: 4-amino-N-[2-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)sulfanyl]ethyl]butanamide
• SMILES: Cc1c(F)cc2nc3c(cc2c1SCCNC(=O)CCCN)Cn1c-3cc2c(c1=O)COC(=O)C2O
• InChI: InChI=1S/C25H25FN4O5S/c1-12-17(26)9-18-15(23(12)36-6-5-28-20(31)3-2-4-27)7-13-10-30-19(21(13)29-18)8-14-16(24(30)33)11-35-25(34)22(14)32/h7-9,22,32H,2-6,10-11,27H2,1H3,(H,28,31)
• InChIKey: FJBOZRTZQGTLLZ-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 136.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)sulfanyl]ethyl]butanamide?

The IUPAC name of 4-amino-N-[2-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)sulfanyl]ethyl]butanamide (CID 170347881) is 4-amino-N-[2-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)sulfanyl]ethyl]butanamide.

What is the SMILES notation for 4-amino-N-[2-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)sulfanyl]ethyl]butanamide?

The canonical SMILES for 4-amino-N-[2-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)sulfanyl]ethyl]butanamide is Cc1c(F)cc2nc3c(cc2c1SCCNC(=O)CCCN)Cn1c-3cc2c(c1=O)COC(=O)C2O.

What is the InChIKey of 4-amino-N-[2-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)sulfanyl]ethyl]butanamide?

The InChIKey is FJBOZRTZQGTLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5S/c1-12-17(26)9-18-15(23(12)36-6-5-28-20(31)3-2-4-27)7-13-10-30-19(21(13)29-18)8-14-16(24(30)33)11-35-25(34)22(14)32/h7-9,22,32H,2-6,10-11,27H2,1H3,(H,28,31).

What are the key properties of 4-amino-N-[2-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)sulfanyl]ethyl]butanamide?

4-amino-N-[2-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)sulfanyl]ethyl]butanamide has a molecular weight of 512.56 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[(6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl)sulfanyl]ethyl]butanamide is sourced from PubChem (CID 170347881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).