(6R,9R,12S)-12-ethyl-9-propan-2-yl-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

C30H39F3N4O4 — CID 59277980

IUPAC(6R,9R,12S)-12-ethyl-9-propan-2-yl-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@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC1=O
InChIInChI=1S/C30H39F3N4O4/c1-4-23-27(38)35-14-8-11-21-10-5-6-13-25(21)41-16-15-34-24(28(39)37-26(19(2)3)29(40)36-23)18-20-9-7-12-22(17-20)30(31,32)33/h5-7,9-10,12-13,17,19,23-24,26,34H,4,8,11,14-16,18H2,1-3H3,(H,35,38)(H,36,40)(H,37,39)/t23-,24+,26+/m0/s1
InChIKeyOLHZYCXJFZQHSU-BFLUCZKCSA-N
MW576.66 g/mol
LogP3.38
Rot. Bonds4

About (6R,9R,12S)-12-ethyl-9-propan-2-yl-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)-12-ethyl-9-propan-2-yl-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 59277980) has the molecular formula C30H39F3N4O4 and a molecular weight of 576.66 g/mol. Its IUPAC name is (6R,9R,12S)-12-ethyl-9-propan-2-yl-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)-12-ethyl-9-propan-2-yl-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 CID59277980
Molecular FormulaC30H39F3N4O4
Molecular Weight576.66 g/mol
Exact Mass576.29
IUPAC Name(6R,9R,12S)-12-ethyl-9-propan-2-yl-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@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC1=O
InChIInChI=1S/C30H39F3N4O4/c1-4-23-27(38)35-14-8-11-21-10-5-6-13-25(21)41-16-15-34-24(28(39)37-26(19(2)3)29(40)36-23)18-20-9-7-12-22(17-20)30(31,32)33/h5-7,9-10,12-13,17,19,23-24,26,34H,4,8,11,14-16,18H2,1-3H3,(H,35,38)(H,36,40)(H,37,39)/t23-,24+,26+/m0/s1
InChIKeyOLHZYCXJFZQHSU-BFLUCZKCSA-N
XLogP3.38
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (6R,9R,12S)-12-ethyl-9-propan-2-yl-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)-12-ethyl-9-propan-2-yl-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)-12-ethyl-9-propan-2-yl-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 59277980) is (6R,9R,12S)-12-ethyl-9-propan-2-yl-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)-12-ethyl-9-propan-2-yl-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)-12-ethyl-9-propan-2-yl-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@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC1=O.
What is the InChIKey of (6R,9R,12S)-12-ethyl-9-propan-2-yl-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 OLHZYCXJFZQHSU-BFLUCZKCSA-N. The full InChI is InChI=1S/C30H39F3N4O4/c1-4-23-27(38)35-14-8-11-21-10-5-6-13-25(21)41-16-15-34-24(28(39)37-26(19(2)3)29(40)36-23)18-20-9-7-12-22(17-20)30(31,32)33/h5-7,9-10,12-13,17,19,23-24,26,34H,4,8,11,14-16,18H2,1-3H3,(H,35,38)(H,36,40)(H,37,39)/t23-,24+,26+/m0/s1.
What are the key properties of (6R,9R,12S)-12-ethyl-9-propan-2-yl-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)-12-ethyl-9-propan-2-yl-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 576.66 g/mol, XLogP of 3.38, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12S)-12-ethyl-9-propan-2-yl-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 59277980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).