(1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione

C32H41F3N4O3 — CID 176564905

IUPAC(1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione
SMILESCC[C@@]12CCCCc3ccc4c(c3)[C@H](CC(C)(C)O4)NC(=O)C3(C)C=C(C=C(C(F)(F)F)C3)[C@@H](C)N(C(=O)C1)C(N)=N2
InChIInChI=1S/C32H41F3N4O3/c1-6-31-12-8-7-9-20-10-11-25-23(13-20)24(17-29(3,4)42-25)37-27(41)30(5)15-21(14-22(16-30)32(33,34)35)19(2)39(26(40)18-31)28(36)38-31/h10-11,13-15,19,24H,6-9,12,16-18H2,1-5H3,(H2,36,38)(H,37,41)/t19-,24+,30?,31-/m1/s1
InChIKeyYRKCNUAJUYSKDA-LWXLVZPASA-N
MW586.70 g/mol
LogP6.04
Rot. Bonds1

About (1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione

(1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione (PubChem CID 176564905) has the molecular formula C32H41F3N4O3 and a molecular weight of 586.70 g/mol. Its IUPAC name is (1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione.

Molecular Properties

Compound Name(1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione
PubChem CID176564905
Molecular FormulaC32H41F3N4O3
Molecular Weight586.70 g/mol
Exact Mass586.31
IUPAC Name(1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione
SMILESCC[C@@]12CCCCc3ccc4c(c3)[C@H](CC(C)(C)O4)NC(=O)C3(C)C=C(C=C(C(F)(F)F)C3)[C@@H](C)N(C(=O)C1)C(N)=N2
InChIInChI=1S/C32H41F3N4O3/c1-6-31-12-8-7-9-20-10-11-25-23(13-20)24(17-29(3,4)42-25)37-27(41)30(5)15-21(14-22(16-30)32(33,34)35)19(2)39(26(40)18-31)28(36)38-31/h10-11,13-15,19,24H,6-9,12,16-18H2,1-5H3,(H2,36,38)(H,37,41)/t19-,24+,30?,31-/m1/s1
InChIKeyYRKCNUAJUYSKDA-LWXLVZPASA-N
XLogP6.04
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione with MolForge

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Related Compounds

(6R)-8-amino-6-ethyl-18,18-dimethyl-19-oxa-7,9,15-triazatetracyclo[14.6.2.26,9.020,24]hexacosa-1(23),7,20(24),21-tetraene-14,25-dione
CID 176564736
(1R,5R,17S)-3-amino-5-ethyl-15,15-dimethyl-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,10,12,20(28),21,23(27),29-heptaene-9,19,32-trione
CID 168919138
(1R,5R,18S)-3-amino-5-ethyl-16,16-dimethyl-10,15,25-trioxa-2,4,19-triazahexacyclo[19.6.2.22,5.211,14.013,18.024,28]tritriaconta-3,11,13,21(29),22,24(28),30-heptaene-20,33-dione
CID 168919177
(1R,13R,23R)-11-amino-13-ethyl-23-hydroxy-9-(2,2,2-trifluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione
CID 176564721
(1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione
CID 176564885
(1R,5R,14S,16S)-3-amino-5,14-diethyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaene-18,31-dione
CID 168919058
(1R,5R,17S)-3-amino-5-ethyl-8-hydroxy-15,15-dimethyl-7-prop-1-en-2-yl-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,10,12,20(28),21,23(27),29-heptaene-19,32-dione
CID 168919045
3-amino-5-ethyl-16-hydroxy-26-(methoxymethyl)-24-oxa-2,4,18-triazahexacyclo[18.6.2.22,5.211,14.013,17.023,27]dotriaconta-3,11,13,20(28),21,23(27),29-heptaene-19,32-dione
CID 168919253
8-amino-18,18-dimethyl-19-oxa-7,9,15-triazatetracyclo[14.6.2.26,9.020,24]hexacosa-1(23),7,20(24),21-tetraene-14,25-dione;ethane
CID 176564710
11-amino-6-(difluoromethoxy)-9,23,23-trimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane
CID 176564908
11-amino-13-ethyl-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione;methoxyethane
CID 176564690
11-amino-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,18(26),19,21(25)-heptaene-3,28-dione;ethane
CID 176564740

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione?
The IUPAC name of (1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione (CID 176564905) is (1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione.
What is the SMILES notation for (1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione?
The canonical SMILES for (1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione is CC[C@@]12CCCCc3ccc4c(c3)[C@H](CC(C)(C)O4)NC(=O)C3(C)C=C(C=C(C(F)(F)F)C3)[C@@H](C)N(C(=O)C1)C(N)=N2.
What is the InChIKey of (1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione?
The InChIKey is YRKCNUAJUYSKDA-LWXLVZPASA-N. The full InChI is InChI=1S/C32H41F3N4O3/c1-6-31-12-8-7-9-20-10-11-25-23(13-20)24(17-29(3,4)42-25)37-27(41)30(5)15-21(14-22(16-30)32(33,34)35)19(2)39(26(40)18-31)28(36)38-31/h10-11,13-15,19,24H,6-9,12,16-18H2,1-5H3,(H2,36,38)(H,37,41)/t19-,24+,30?,31-/m1/s1.
What are the key properties of (1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione?
(1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione has a molecular weight of 586.70 g/mol, XLogP of 6.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione is sourced from PubChem (CID 176564905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).