(8S,14S)-8-amino-21-[2-[(1S)-1-methoxyethyl]-5-piperazin-1-yl-3-pyridinyl]-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione

C41H50F3N7O4 — CID 162762247

About (8S,14S)-8-amino-21-[2-[(1S)-1-methoxyethyl]-5-piperazin-1-yl-3-pyridinyl]-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione

(8S,14S)-8-amino-21-[2-[(1S)-1-methoxyethyl]-5-piperazin-1-yl-3-pyridinyl]-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione (PubChem CID 162762247) has the molecular formula C41H50F3N7O4 and a molecular weight of 761.89 g/mol. Its IUPAC name is (8S,14S)-8-amino-21-[2-[(1S)-1-methoxyethyl]-5-piperazin-1-yl-3-pyridinyl]-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione.

Molecular Properties

• Compound Name: (8S,14S)-8-amino-21-[2-[(1S)-1-methoxyethyl]-5-piperazin-1-yl-3-pyridinyl]-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione
• PubChem CID: 162762247
• Molecular Formula: C41H50F3N7O4
• Molecular Weight: 761.89 g/mol
• Exact Mass: 761.39
• IUPAC Name: (8S,14S)-8-amino-21-[2-[(1S)-1-methoxyethyl]-5-piperazin-1-yl-3-pyridinyl]-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione
• SMILES: CO[C@@H](C)c1ncc(N2CCNCC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cccc(c1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C41H50F3N7O4/c1-25(54-4)36-31(20-29(22-47-36)49-15-12-46-13-16-49)37-32-21-40(2,3)24-55-39(53)34-9-6-14-51(48-34)38(52)33(45)18-26-7-5-8-27(17-26)28-10-11-35(30(32)19-28)50(37)23-41(42,43)44/h5,7-8,10-11,17,19-20,22,25,33-34,46,48H,6,9,12-16,18,21,23-24,45H2,1-4H3/t25-,33-,34-/m0/s1
• InChIKey: MNXFMWHQOWBSDU-YNPGAPOASA-N
• XLogP: 5.54
• TPSA: 126.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.89
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (8S,14S)-8-amino-21-[2-[(1S)-1-methoxyethyl]-5-piperazin-1-yl-3-pyridinyl]-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione?

The IUPAC name of (8S,14S)-8-amino-21-[2-[(1S)-1-methoxyethyl]-5-piperazin-1-yl-3-pyridinyl]-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione (CID 162762247) is (8S,14S)-8-amino-21-[2-[(1S)-1-methoxyethyl]-5-piperazin-1-yl-3-pyridinyl]-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione.

What is the SMILES notation for (8S,14S)-8-amino-21-[2-[(1S)-1-methoxyethyl]-5-piperazin-1-yl-3-pyridinyl]-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione?

The canonical SMILES for (8S,14S)-8-amino-21-[2-[(1S)-1-methoxyethyl]-5-piperazin-1-yl-3-pyridinyl]-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione is CO[C@@H](C)c1ncc(N2CCNCC2)cc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1cccc(c1)C[C@H](N)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of (8S,14S)-8-amino-21-[2-[(1S)-1-methoxyethyl]-5-piperazin-1-yl-3-pyridinyl]-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione?

The InChIKey is MNXFMWHQOWBSDU-YNPGAPOASA-N. The full InChI is InChI=1S/C41H50F3N7O4/c1-25(54-4)36-31(20-29(22-47-36)49-15-12-46-13-16-49)37-32-21-40(2,3)24-55-39(53)34-9-6-14-51(48-34)38(52)33(45)18-26-7-5-8-27(17-26)28-10-11-35(30(32)19-28)50(37)23-41(42,43)44/h5,7-8,10-11,17,19-20,22,25,33-34,46,48H,6,9,12-16,18,21,23-24,45H2,1-4H3/t25-,33-,34-/m0/s1.

What are the key properties of (8S,14S)-8-amino-21-[2-[(1S)-1-methoxyethyl]-5-piperazin-1-yl-3-pyridinyl]-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione?

(8S,14S)-8-amino-21-[2-[(1S)-1-methoxyethyl]-5-piperazin-1-yl-3-pyridinyl]-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione has a molecular weight of 761.89 g/mol, XLogP of 5.54, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,14S)-8-amino-21-[2-[(1S)-1-methoxyethyl]-5-piperazin-1-yl-3-pyridinyl]-18,18-dimethyl-22-(2,2,2-trifluoroethyl)-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-9,15-dione is sourced from PubChem (CID 162762247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).