N-[1-[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]-5-methyl-2-oxohexan-3-yl]-2,2,2-trifluoroacetamide

C31H32F3N3O6 — CID 159546953

About N-[1-[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]-5-methyl-2-oxohexan-3-yl]-2,2,2-trifluoroacetamide

N-[1-[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]-5-methyl-2-oxohexan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 159546953) has the molecular formula C31H32F3N3O6 and a molecular weight of 599.61 g/mol. Its IUPAC name is N-[1-[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]-5-methyl-2-oxohexan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[1-[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]-5-methyl-2-oxohexan-3-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 159546953
• Molecular Formula: C31H32F3N3O6
• Molecular Weight: 599.61 g/mol
• Exact Mass: 599.22
• IUPAC Name: N-[1-[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]-5-methyl-2-oxohexan-3-yl]-2,2,2-trifluoroacetamide
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)CC(=O)C(CC(C)C)NC(=O)C(F)(F)F
• InChI: InChI=1S/C31H32F3N3O6/c1-5-17-18-10-16(38)7-8-22(18)35-26-19(17)13-37-24(26)11-21-20(27(37)40)14-43-29(42)30(21,6-2)12-25(39)23(9-15(3)4)36-28(41)31(32,33)34/h7-8,10-11,15,23,38H,5-6,9,12-14H2,1-4H3,(H,36,41)/t23?,30-/m0/s1
• InChIKey: MEXNLJSMPQTRRZ-POYPGSECSA-N
• XLogP: 4.45
• TPSA: 127.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.61
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]-5-methyl-2-oxohexan-3-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[1-[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]-5-methyl-2-oxohexan-3-yl]-2,2,2-trifluoroacetamide (CID 159546953) is N-[1-[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]-5-methyl-2-oxohexan-3-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[1-[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]-5-methyl-2-oxohexan-3-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[1-[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]-5-methyl-2-oxohexan-3-yl]-2,2,2-trifluoroacetamide is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)CC(=O)C(CC(C)C)NC(=O)C(F)(F)F.

What is the InChIKey of N-[1-[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]-5-methyl-2-oxohexan-3-yl]-2,2,2-trifluoroacetamide?

The InChIKey is MEXNLJSMPQTRRZ-POYPGSECSA-N. The full InChI is InChI=1S/C31H32F3N3O6/c1-5-17-18-10-16(38)7-8-22(18)35-26-19(17)13-37-24(26)11-21-20(27(37)40)14-43-29(42)30(21,6-2)12-25(39)23(9-15(3)4)36-28(41)31(32,33)34/h7-8,10-11,15,23,38H,5-6,9,12-14H2,1-4H3,(H,36,41)/t23?,30-/m0/s1.

What are the key properties of N-[1-[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]-5-methyl-2-oxohexan-3-yl]-2,2,2-trifluoroacetamide?

N-[1-[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]-5-methyl-2-oxohexan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 599.61 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]-5-methyl-2-oxohexan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 159546953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).