(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

C30H34N4O4 — CID 168919332

IUPAC(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
SMILESCC[C@@]12CCC/C=C\c3ccc4c(c3)[C@@H](NC(=O)c3ccc5c(c3)[C@@H](CCO5)N(C(=O)C1)C(N)=N2)[C@H](O)C4
InChIInChI=1S/C30H34N4O4/c1-2-30-12-5-3-4-6-18-7-8-19-16-24(35)27(21(19)14-18)32-28(37)20-9-10-25-22(15-20)23(11-13-38-25)34(26(36)17-30)29(31)33-30/h4,6-10,14-15,23-24,27,35H,2-3,5,11-13,16-17H2,1H3,(H2,31,33)(H,32,37)/b6-4-/t23-,24-,27-,30-/m1/s1
InChIKeyLTAYJVNDULPULG-TYWAQTHTSA-N
MW514.63 g/mol
LogP3.79
Rot. Bonds1

About (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

(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 (PubChem CID 168919332) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168919332
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name(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
SMILESCC[C@@]12CCC/C=C\c3ccc4c(c3)[C@@H](NC(=O)c3ccc5c(c3)[C@@H](CCO5)N(C(=O)C1)C(N)=N2)[C@H](O)C4
InChIInChI=1S/C30H34N4O4/c1-2-30-12-5-3-4-6-18-7-8-19-16-24(35)27(21(19)14-18)32-28(37)20-9-10-25-22(15-20)23(11-13-38-25)34(26(36)17-30)29(31)33-30/h4,6-10,14-15,23-24,27,35H,2-3,5,11-13,16-17H2,1H3,(H2,31,33)(H,32,37)/b6-4-/t23-,24-,27-,30-/m1/s1
InChIKeyLTAYJVNDULPULG-TYWAQTHTSA-N
XLogP3.79
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 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,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
(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,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
(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,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,15R,16R)-3-amino-5-ethyl-9-methyl-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-heptaen-15-ol
CID 172556875

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]12CCC/C=C\c3ccc4c(c3)[C@@H](NC(=O)c3ccc5c(c3)[C@@H](CCO5)N(C(=O)C1)C(N)=N2)[C@H](O)C4.
What is the InChIKey of (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?
The InChIKey is LTAYJVNDULPULG-TYWAQTHTSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-2-30-12-5-3-4-6-18-7-8-19-16-24(35)27(21(19)14-18)32-28(37)20-9-10-25-22(15-20)23(11-13-38-25)34(26(36)17-30)29(31)33-30/h4,6-10,14-15,23-24,27,35H,2-3,5,11-13,16-17H2,1H3,(H2,31,33)(H,32,37)/b6-4-/t23-,24-,27-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 514.63 g/mol, XLogP of 3.79, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168919332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).