(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

C31H36N4O5 — CID 168919138

IUPAC(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
SMILESCC[C@@]12CCCC(=O)c3ccc4c(c3)[C@H](CC(C)(C)O4)NC(=O)c3ccc4c(c3)[C@@H](CCO4)N(C(=O)C1)C(N)=N2
InChIInChI=1S/C31H36N4O5/c1-4-31-12-5-6-24(36)18-7-10-26-20(14-18)22(16-30(2,3)40-26)33-28(38)19-8-9-25-21(15-19)23(11-13-39-25)35(27(37)17-31)29(32)34-31/h7-10,14-15,22-23H,4-6,11-13,16-17H2,1-3H3,(H2,32,34)(H,33,38)/t22-,23+,31+/m0/s1
InChIKeyQVPUUXKKPXMHHB-INEJIFKHSA-N
MW544.65 g/mol
LogP4.60
Rot. Bonds1

About (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

(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 (PubChem CID 168919138) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168919138
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Name(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
SMILESCC[C@@]12CCCC(=O)c3ccc4c(c3)[C@H](CC(C)(C)O4)NC(=O)c3ccc4c(c3)[C@@H](CCO4)N(C(=O)C1)C(N)=N2
InChIInChI=1S/C31H36N4O5/c1-4-31-12-5-6-24(36)18-7-10-26-20(14-18)22(16-30(2,3)40-26)33-28(38)19-8-9-25-21(15-19)23(11-13-39-25)35(27(37)17-31)29(32)34-31/h7-10,14-15,22-23H,4-6,11-13,16-17H2,1-3H3,(H2,32,34)(H,33,38)/t22-,23+,31+/m0/s1
InChIKeyQVPUUXKKPXMHHB-INEJIFKHSA-N
XLogP4.60
TPSA123.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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,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
(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,9Z,16R,17R)-3-amino-5-ethyl-16-hydroxy-24-oxa-2,4,18-triazahexacyclo[18.6.2.22,5.211,14.013,17.023,27]dotriaconta-3,9,11,13,20(28),21,23(27),29-octaene-19,32-dione
CID 168919332
(1R,5R,8Z,16R,17S)-3-amino-5-ethyl-16-(methoxymethyl)-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,8,10,12,20(28),21,23(27),29-octaene-19,32-dione
CID 168919010
(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
(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
(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
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
(7R,11R)-9-amino-7-ethyl-14,14-difluoro-23,23-dimethyl-24-oxa-8,10,20-triazaheptacyclo[19.6.2.27,10.215,18.02,4.011,16.025,29]tritriaconta-1(28),8,15,17,20,25(29),26,30-octaene-19,32-dione
CID 168919448
2-amino-3-[(4R)-6-[[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-hydroxymethyl]-3,4-dihydro-2H-chromen-4-yl]-6,6-diethyl-5H-pyrimidin-4-one
CID 170378606
(1R,9E)-3-amino-15,25-dioxa-2,4,19-triazahexacyclo[19.6.2.22,5.211,14.013,18.024,28]tritriaconta-3,9,11,13,21(29),22,24(28),30-octaene-20,33-dione
CID 168919304

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]12CCCC(=O)c3ccc4c(c3)[C@H](CC(C)(C)O4)NC(=O)c3ccc4c(c3)[C@@H](CCO4)N(C(=O)C1)C(N)=N2.
What is the InChIKey of (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?
The InChIKey is QVPUUXKKPXMHHB-INEJIFKHSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-4-31-12-5-6-24(36)18-7-10-26-20(14-18)22(16-30(2,3)40-26)33-28(38)19-8-9-25-21(15-19)23(11-13-39-25)35(27(37)17-31)29(32)34-31/h7-10,14-15,22-23H,4-6,11-13,16-17H2,1-3H3,(H2,32,34)(H,33,38)/t22-,23+,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 544.65 g/mol, XLogP of 4.60, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168919138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).