(1R,8E)-3-amino-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

C29H32N4O5 — CID 168919329

IUPAC(1R,8E)-3-amino-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
SMILESCOCC1COc2ccc3cc2C1NC(=O)c1ccc2c(c1)[C@@H](CCO2)N1C(=O)CC(CC/C=C/3)N=C1N
InChIInChI=1S/C29H32N4O5/c1-36-15-19-16-38-25-8-6-17-4-2-3-5-20-14-26(34)33(29(30)31-20)23-10-11-37-24-9-7-18(13-21(23)24)28(35)32-27(19)22(25)12-17/h2,4,6-9,12-13,19-20,23,27H,3,5,10-11,14-16H2,1H3,(H2,30,31)(H,32,35)/b4-2+/t19?,20?,23-,27?/m1/s1
InChIKeyKAYZMIYAVFBVOH-GDXZHTLYSA-N
MW516.60 g/mol
LogP3.36
Rot. Bonds2

About (1R,8E)-3-amino-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

(1R,8E)-3-amino-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 (PubChem CID 168919329) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is (1R,8E)-3-amino-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.

Molecular Properties

Compound Name(1R,8E)-3-amino-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
PubChem CID168919329
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name(1R,8E)-3-amino-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
SMILESCOCC1COc2ccc3cc2C1NC(=O)c1ccc2c(c1)[C@@H](CCO2)N1C(=O)CC(CC/C=C/3)N=C1N
InChIInChI=1S/C29H32N4O5/c1-36-15-19-16-38-25-8-6-17-4-2-3-5-20-14-26(34)33(29(30)31-20)23-10-11-37-24-9-7-18(13-21(23)24)28(35)32-27(19)22(25)12-17/h2,4,6-9,12-13,19-20,23,27H,3,5,10-11,14-16H2,1H3,(H2,30,31)(H,32,35)/b4-2+/t19?,20?,23-,27?/m1/s1
InChIKeyKAYZMIYAVFBVOH-GDXZHTLYSA-N
XLogP3.36
TPSA115.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,8E)-3-amino-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 with MolForge

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Related Compounds

(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
(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
(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,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)-3-amino-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 168918951
(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
(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
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
(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,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,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

Frequently Asked Questions

What is the IUPAC name of (1R,8E)-3-amino-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?
The IUPAC name of (1R,8E)-3-amino-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 168919329) is (1R,8E)-3-amino-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.
What is the SMILES notation for (1R,8E)-3-amino-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?
The canonical SMILES for (1R,8E)-3-amino-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 is COCC1COc2ccc3cc2C1NC(=O)c1ccc2c(c1)[C@@H](CCO2)N1C(=O)CC(CC/C=C/3)N=C1N.
What is the InChIKey of (1R,8E)-3-amino-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?
The InChIKey is KAYZMIYAVFBVOH-GDXZHTLYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-36-15-19-16-38-25-8-6-17-4-2-3-5-20-14-26(34)33(29(30)31-20)23-10-11-37-24-9-7-18(13-21(23)24)28(35)32-27(19)22(25)12-17/h2,4,6-9,12-13,19-20,23,27H,3,5,10-11,14-16H2,1H3,(H2,30,31)(H,32,35)/b4-2+/t19?,20?,23-,27?/m1/s1.
What are the key properties of (1R,8E)-3-amino-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?
(1R,8E)-3-amino-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 has a molecular weight of 516.60 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8E)-3-amino-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 is sourced from PubChem (CID 168919329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).