[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate

C29H25F3N4O8 — CID 58326116

About [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate

[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate (PubChem CID 58326116) has the molecular formula C29H25F3N4O8 and a molecular weight of 614.53 g/mol. Its IUPAC name is [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 58326116
• Molecular Formula: C29H25F3N4O8
• Molecular Weight: 614.53 g/mol
• Exact Mass: 614.16
• IUPAC Name: [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate
• SMILES: CC[C@@]1(OC(=O)CNC(=O)CNC(=O)CNC(=O)C(F)(F)F)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3cc2-1
• InChI: InChI=1S/C29H25F3N4O8/c1-2-28(44-24(39)12-34-22(37)10-33-23(38)11-35-26(41)29(30,31)32)20-9-21-18-8-16-6-4-3-5-15(16)7-17(18)13-36(21)25(40)19(20)14-43-27(28)42/h3-9H,2,10-14H2,1H3,(H,33,38)(H,34,37)(H,35,41)/t28-/m0/s1
• InChIKey: GYVBDFOKULUNHD-NDEPHWFRSA-N
• XLogP: 1.15
• TPSA: 161.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate (CID 58326116) is [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate is CC[C@@]1(OC(=O)CNC(=O)CNC(=O)CNC(=O)C(F)(F)F)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3cc2-1.

What is the InChIKey of [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate?

The InChIKey is GYVBDFOKULUNHD-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H25F3N4O8/c1-2-28(44-24(39)12-34-22(37)10-33-23(38)11-35-26(41)29(30,31)32)20-9-21-18-8-16-6-4-3-5-15(16)7-17(18)13-36(21)25(40)19(20)14-43-27(28)42/h3-9H,2,10-14H2,1H3,(H,33,38)(H,34,37)(H,35,41)/t28-/m0/s1.

What are the key properties of [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate?

[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate has a molecular weight of 614.53 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl] 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 58326116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).