(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

C27H30N4O3 — CID 168918951

IUPAC(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
SMILESNC1=NC2CCCCc3ccc4c(c3)C(CC4)NC(=O)c3ccc4c(c3)[C@@H](CCO4)N1C(=O)C2
InChIInChI=1S/C27H30N4O3/c28-27-29-19-4-2-1-3-16-5-6-17-7-9-22(20(17)13-16)30-26(33)18-8-10-24-21(14-18)23(11-12-34-24)31(27)25(32)15-19/h5-6,8,10,13-14,19,22-23H,1-4,7,9,11-12,15H2,(H2,28,29)(H,30,33)/t19?,22?,23-/m1/s1
InChIKeyXNRTYLXGYIRYEL-ZUEZHPSSSA-N
MW458.56 g/mol
LogP3.57
Rot. Bonds

About (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

(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 (PubChem CID 168918951) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168918951
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(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
SMILESNC1=NC2CCCCc3ccc4c(c3)C(CC4)NC(=O)c3ccc4c(c3)[C@@H](CCO4)N1C(=O)C2
InChIInChI=1S/C27H30N4O3/c28-27-29-19-4-2-1-3-16-5-6-17-7-9-22(20(17)13-16)30-26(33)18-8-10-24-21(14-18)23(11-12-34-24)31(27)25(32)15-19/h5-6,8,10,13-14,19,22-23H,1-4,7,9,11-12,15H2,(H2,28,29)(H,30,33)/t19?,22?,23-/m1/s1
InChIKeyXNRTYLXGYIRYEL-ZUEZHPSSSA-N
XLogP3.57
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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,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,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
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
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
(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
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
(16Z)-11-amino-9-(2,2-difluoroethyl)-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 176564800
(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,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,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
11-amino-13-ethyl-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;methoxyethane
CID 176564690

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC1=NC2CCCCc3ccc4c(c3)C(CC4)NC(=O)c3ccc4c(c3)[C@@H](CCO4)N1C(=O)C2.
What is the InChIKey of (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?
The InChIKey is XNRTYLXGYIRYEL-ZUEZHPSSSA-N. The full InChI is InChI=1S/C27H30N4O3/c28-27-29-19-4-2-1-3-16-5-6-17-7-9-22(20(17)13-16)30-26(33)18-8-10-24-21(14-18)23(11-12-34-24)31(27)25(32)15-19/h5-6,8,10,13-14,19,22-23H,1-4,7,9,11-12,15H2,(H2,28,29)(H,30,33)/t19?,22?,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.56 g/mol, XLogP of 3.57, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168918951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).