(16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane

C32H42N4O3 — CID 168919326

IUPAC(16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane
SMILESCC.CC(C)c1ccc2cc1CN1C(=O)CC(CC/C=C\c3ccc4c(c3)C(CC(C)(C)O4)NC2=O)N=C1N
InChIInChI=1S/C30H36N4O3.C2H6/c1-18(2)23-11-10-20-14-21(23)17-34-27(35)15-22(32-29(34)31)8-6-5-7-19-9-12-26-24(13-19)25(33-28(20)36)16-30(3,4)37-26;1-2/h5,7,9-14,18,22,25H,6,8,15-17H2,1-4H3,(H2,31,32)(H,33,36);1-2H3/b7-5-;
InChIKeyYRUXOLDHPWXDDX-YJOCEBFMSA-N
MW530.71 g/mol
LogP6.09
Rot. Bonds1

About (16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane

(16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane (PubChem CID 168919326) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is (16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane.

Molecular Properties

Compound Name(16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane
PubChem CID168919326
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Name(16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane
SMILESCC.CC(C)c1ccc2cc1CN1C(=O)CC(CC/C=C\c3ccc4c(c3)C(CC(C)(C)O4)NC2=O)N=C1N
InChIInChI=1S/C30H36N4O3.C2H6/c1-18(2)23-11-10-20-14-21(23)17-34-27(35)15-22(32-29(34)31)8-6-5-7-19-9-12-26-24(13-19)25(33-28(20)36)16-30(3,4)37-26;1-2/h5,7,9-14,18,22,25H,6,8,15-17H2,1-4H3,(H2,31,32)(H,33,36);1-2H3/b7-5-;
InChIKeyYRUXOLDHPWXDDX-YJOCEBFMSA-N
XLogP6.09
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane with MolForge

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Related Compounds

(16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione
CID 168919022
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
(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
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
(2Z,14E,16E,29E)-8-amino-11-(methoxymethyl)-17-methyl-29-propylidene-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.110,14.024,28]hentriaconta-1(27),2,7,14,16,24(28),25-heptaene-18,30-dione
CID 168918946
(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
tert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate
CID 176564748
(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,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,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,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione
CID 176564768

Frequently Asked Questions

What is the IUPAC name of (16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane?
The IUPAC name of (16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane (CID 168919326) is (16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane.
What is the SMILES notation for (16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane?
The canonical SMILES for (16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane is CC.CC(C)c1ccc2cc1CN1C(=O)CC(CC/C=C\c3ccc4c(c3)C(CC(C)(C)O4)NC2=O)N=C1N.
What is the InChIKey of (16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane?
The InChIKey is YRUXOLDHPWXDDX-YJOCEBFMSA-N. The full InChI is InChI=1S/C30H36N4O3.C2H6/c1-18(2)23-11-10-20-14-21(23)17-34-27(35)15-22(32-29(34)31)8-6-5-7-19-9-12-26-24(13-19)25(33-28(20)36)16-30(3,4)37-26;1-2/h5,7,9-14,18,22,25H,6,8,15-17H2,1-4H3,(H2,31,32)(H,33,36);1-2H3/b7-5-;.
What are the key properties of (16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane?
(16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane has a molecular weight of 530.71 g/mol, XLogP of 6.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane is sourced from PubChem (CID 168919326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).