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

C33H44F3N5O4 — CID 23656869

IUPAC(6R,9R,12S)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN2CCCC2)NC1=O
InChIInChI=1S/C33H44F3N5O4/c1-22(2)29-32(44)39-27(21-41-16-5-6-17-41)30(42)38-14-8-11-24-10-3-4-13-28(24)45-18-15-37-26(31(43)40-29)20-23-9-7-12-25(19-23)33(34,35)36/h3-4,7,9-10,12-13,19,22,26-27,29,37H,5-6,8,11,14-18,20-21H2,1-2H3,(H,38,42)(H,39,44)(H,40,43)/t26-,27+,29-/m1/s1
InChIKeyOFPZBHFQGCIGNM-IUAQSZDVSA-N
MW631.74 g/mol
LogP3.07
Rot. Bonds5

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

(6R,9R,12S)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 23656869) has the molecular formula C33H44F3N5O4 and a molecular weight of 631.74 g/mol. Its IUPAC name is (6R,9R,12S)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6R,9R,12S)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID23656869
Molecular FormulaC33H44F3N5O4
Molecular Weight631.74 g/mol
Exact Mass631.33
IUPAC Name(6R,9R,12S)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN2CCCC2)NC1=O
InChIInChI=1S/C33H44F3N5O4/c1-22(2)29-32(44)39-27(21-41-16-5-6-17-41)30(42)38-14-8-11-24-10-3-4-13-28(24)45-18-15-37-26(31(43)40-29)20-23-9-7-12-25(19-23)33(34,35)36/h3-4,7,9-10,12-13,19,22,26-27,29,37H,5-6,8,11,14-18,20-21H2,1-2H3,(H,38,42)(H,39,44)(H,40,43)/t26-,27+,29-/m1/s1
InChIKeyOFPZBHFQGCIGNM-IUAQSZDVSA-N
XLogP3.07
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.74
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6R,9R,12S)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6R,9R,12S)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 23656869) is (6R,9R,12S)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (6R,9R,12S)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6R,9R,12S)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CN2CCCC2)NC1=O.
What is the InChIKey of (6R,9R,12S)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is OFPZBHFQGCIGNM-IUAQSZDVSA-N. The full InChI is InChI=1S/C33H44F3N5O4/c1-22(2)29-32(44)39-27(21-41-16-5-6-17-41)30(42)38-14-8-11-24-10-3-4-13-28(24)45-18-15-37-26(31(43)40-29)20-23-9-7-12-25(19-23)33(34,35)36/h3-4,7,9-10,12-13,19,22,26-27,29,37H,5-6,8,11,14-18,20-21H2,1-2H3,(H,38,42)(H,39,44)(H,40,43)/t26-,27+,29-/m1/s1.
What are the key properties of (6R,9R,12S)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6R,9R,12S)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 631.74 g/mol, XLogP of 3.07, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12S)-9-propan-2-yl-12-(pyrrolidin-1-ylmethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 23656869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).