(6S,9R,12S)-7-cyclobutylidene-5-ethyl-9-propan-2-yl-12-(pyrrol-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione

C40H51F3N4O3 — CID 162559752

About (6S,9R,12S)-7-cyclobutylidene-5-ethyl-9-propan-2-yl-12-(pyrrol-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione

(6S,9R,12S)-7-cyclobutylidene-5-ethyl-9-propan-2-yl-12-(pyrrol-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione (PubChem CID 162559752) has the molecular formula C40H51F3N4O3 and a molecular weight of 692.87 g/mol. Its IUPAC name is (6S,9R,12S)-7-cyclobutylidene-5-ethyl-9-propan-2-yl-12-(pyrrol-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione.

Molecular Properties

• Compound Name: (6S,9R,12S)-7-cyclobutylidene-5-ethyl-9-propan-2-yl-12-(pyrrol-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
• PubChem CID: 162559752
• Molecular Formula: C40H51F3N4O3
• Molecular Weight: 692.87 g/mol
• Exact Mass: 692.39
• IUPAC Name: (6S,9R,12S)-7-cyclobutylidene-5-ethyl-9-propan-2-yl-12-(pyrrol-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
• SMILES: CCC1CCOc2ccccc2CCCNC(=O)[C@H](Cn2cccc2)NC(=O)[C@@H](C(C)C)NC(=C2CCC2)[C@H]1Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C40H51F3N4O3/c1-4-29-19-23-50-35-18-6-5-13-30(35)16-11-20-44-38(48)34(26-47-21-7-8-22-47)45-39(49)36(27(2)3)46-37(31-14-10-15-31)33(29)25-28-12-9-17-32(24-28)40(41,42)43/h5-9,12-13,17-18,21-22,24,27,29,33-34,36,46H,4,10-11,14-16,19-20,23,25-26H2,1-3H3,(H,44,48)(H,45,49)/t29?,33-,34-,36+/m0/s1
• InChIKey: XKCPGRYTSZWXAP-MGSDGETPSA-N
• XLogP: 7.46
• TPSA: 84.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.87
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12S)-7-cyclobutylidene-5-ethyl-9-propan-2-yl-12-(pyrrol-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?

The IUPAC name of (6S,9R,12S)-7-cyclobutylidene-5-ethyl-9-propan-2-yl-12-(pyrrol-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione (CID 162559752) is (6S,9R,12S)-7-cyclobutylidene-5-ethyl-9-propan-2-yl-12-(pyrrol-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione.

What is the SMILES notation for (6S,9R,12S)-7-cyclobutylidene-5-ethyl-9-propan-2-yl-12-(pyrrol-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?

The canonical SMILES for (6S,9R,12S)-7-cyclobutylidene-5-ethyl-9-propan-2-yl-12-(pyrrol-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione is CCC1CCOc2ccccc2CCCNC(=O)[C@H](Cn2cccc2)NC(=O)[C@@H](C(C)C)NC(=C2CCC2)[C@H]1Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of (6S,9R,12S)-7-cyclobutylidene-5-ethyl-9-propan-2-yl-12-(pyrrol-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?

The InChIKey is XKCPGRYTSZWXAP-MGSDGETPSA-N. The full InChI is InChI=1S/C40H51F3N4O3/c1-4-29-19-23-50-35-18-6-5-13-30(35)16-11-20-44-38(48)34(26-47-21-7-8-22-47)45-39(49)36(27(2)3)46-37(31-14-10-15-31)33(29)25-28-12-9-17-32(24-28)40(41,42)43/h5-9,12-13,17-18,21-22,24,27,29,33-34,36,46H,4,10-11,14-16,19-20,23,25-26H2,1-3H3,(H,44,48)(H,45,49)/t29?,33-,34-,36+/m0/s1.

What are the key properties of (6S,9R,12S)-7-cyclobutylidene-5-ethyl-9-propan-2-yl-12-(pyrrol-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione?

(6S,9R,12S)-7-cyclobutylidene-5-ethyl-9-propan-2-yl-12-(pyrrol-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione has a molecular weight of 692.87 g/mol, XLogP of 7.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12S)-7-cyclobutylidene-5-ethyl-9-propan-2-yl-12-(pyrrol-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-8,11,14-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione is sourced from PubChem (CID 162559752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).