[(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate

C27H42F3N7O9 — CID 123457150

IUPAC[(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate
SMILESCOC(=O)C(C)(C)NC(=O)[C@@H]1COCc2cn(nn2)CCC[C@H]([NH3+])C(=O)CC(C)(C)C(=O)NC(C)(C)C(=O)N1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H41N7O7.C2HF3O2/c1-23(2)11-18(33)16(26)9-8-10-32-12-15(30-31-32)13-39-14-17(19(34)28-25(5,6)22(37)38-7)27-21(36)24(3,4)29-20(23)35;3-2(4,5)1(6)7/h12,16-17H,8-11,13-14,26H2,1-7H3,(H,27,36)(H,28,34)(H,29,35);(H,6,7)/t16-,17-;/m0./s1
InChIKeySJTVNIMIYGCUAO-QJHJCNPRSA-N
MW665.67 g/mol
LogP-2.07
Rot. Bonds3

About [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate

[(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 123457150) has the molecular formula C27H42F3N7O9 and a molecular weight of 665.67 g/mol. Its IUPAC name is [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate
PubChem CID123457150
Molecular FormulaC27H42F3N7O9
Molecular Weight665.67 g/mol
Exact Mass665.30
IUPAC Name[(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate
SMILESCOC(=O)C(C)(C)NC(=O)[C@@H]1COCc2cn(nn2)CCC[C@H]([NH3+])C(=O)CC(C)(C)C(=O)NC(C)(C)C(=O)N1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H41N7O7.C2HF3O2/c1-23(2)11-18(33)16(26)9-8-10-32-12-15(30-31-32)13-39-14-17(19(34)28-25(5,6)22(37)38-7)27-21(36)24(3,4)29-20(23)35;3-2(4,5)1(6)7/h12,16-17H,8-11,13-14,26H2,1-7H3,(H,27,36)(H,28,34)(H,29,35);(H,6,7)/t16-,17-;/m0./s1
InChIKeySJTVNIMIYGCUAO-QJHJCNPRSA-N
XLogP-2.07
TPSA238.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.67
LogP ≤ 5-2.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate (CID 123457150) is [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate is COC(=O)C(C)(C)NC(=O)[C@@H]1COCc2cn(nn2)CCC[C@H]([NH3+])C(=O)CC(C)(C)C(=O)NC(C)(C)C(=O)N1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is SJTVNIMIYGCUAO-QJHJCNPRSA-N. The full InChI is InChI=1S/C25H41N7O7.C2HF3O2/c1-23(2)11-18(33)16(26)9-8-10-32-12-15(30-31-32)13-39-14-17(19(34)28-25(5,6)22(37)38-7)27-21(36)24(3,4)29-20(23)35;3-2(4,5)1(6)7/h12,16-17H,8-11,13-14,26H2,1-7H3,(H,27,36)(H,28,34)(H,29,35);(H,6,7)/t16-,17-;/m0./s1.
What are the key properties of [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate?
[(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 665.67 g/mol, XLogP of -2.07, 3 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,14S)-14-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]-8,8,11,11-tetramethyl-6,9,12-trioxo-16-oxa-1,10,13,19,20-pentazabicyclo[16.2.1]henicosa-18(21),19-dien-5-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 123457150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).