(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

C31H36N4O5 — CID 168919010

IUPAC(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
SMILESCC[C@@]12CC/C=C\c3ccc4c(c3)[C@@H](NC(=O)c3ccc5c(c3)[C@@H](CCO5)N(C(=O)C1)C(N)=N2)[C@H](COC)CO4
InChIInChI=1S/C31H36N4O5/c1-3-31-12-5-4-6-19-7-9-26-23(14-19)28(21(17-38-2)18-40-26)33-29(37)20-8-10-25-22(15-20)24(11-13-39-25)35(27(36)16-31)30(32)34-31/h4,6-10,14-15,21,24,28H,3,5,11-13,16-18H2,1-2H3,(H2,32,34)(H,33,37)/b6-4-/t21-,24-,28+,31-/m1/s1
InChIKeyPJYUKVOIIBFISE-QUNSVFJASA-N
MW544.65 g/mol
LogP4.14
Rot. Bonds3

About (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

(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 (PubChem CID 168919010) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168919010
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Name(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
SMILESCC[C@@]12CC/C=C\c3ccc4c(c3)[C@@H](NC(=O)c3ccc5c(c3)[C@@H](CCO5)N(C(=O)C1)C(N)=N2)[C@H](COC)CO4
InChIInChI=1S/C31H36N4O5/c1-3-31-12-5-4-6-19-7-9-26-23(14-19)28(21(17-38-2)18-40-26)33-29(37)20-8-10-25-22(15-20)24(11-13-39-25)35(27(36)16-31)30(32)34-31/h4,6-10,14-15,21,24,28H,3,5,11-13,16-18H2,1-2H3,(H2,32,34)(H,33,37)/b6-4-/t21-,24-,28+,31-/m1/s1
InChIKeyPJYUKVOIIBFISE-QUNSVFJASA-N
XLogP4.14
TPSA115.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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-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
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,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,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,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
(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,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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]12CC/C=C\c3ccc4c(c3)[C@@H](NC(=O)c3ccc5c(c3)[C@@H](CCO5)N(C(=O)C1)C(N)=N2)[C@H](COC)CO4.
What is the InChIKey of (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?
The InChIKey is PJYUKVOIIBFISE-QUNSVFJASA-N. The full InChI is InChI=1S/C31H36N4O5/c1-3-31-12-5-4-6-19-7-9-26-23(14-19)28(21(17-38-2)18-40-26)33-29(37)20-8-10-25-22(15-20)24(11-13-39-25)35(27(36)16-31)30(32)34-31/h4,6-10,14-15,21,24,28H,3,5,11-13,16-18H2,1-2H3,(H2,32,34)(H,33,37)/b6-4-/t21-,24-,28+,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 544.65 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168919010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).