A1AOJ

(1S,2R)-N-[(1P,7S,9S,13S,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (non-preferred name)

Created:2024-04-19
Last modified:  2025-03-19

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Chemical Details

Formal Charge0
Atom Count99
Chiral Atom Count6
Bond Count105
Aromatic Bond Count21
2D diagram of A1AOJ
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Chemical Component Summary

Name(1S,2R)-N-[(1P,7S,9S,13S,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide (non-preferred name)
Systematic Name (OpenEye OEToolkits)n/a
FormulaC39 H48 N6 O5 S
Molecular Weight712.901
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(OC)c1ncccc1c1n(CC)c2ccc3cc2c1CC(C)(C)COC(=O)C1CCCN(N1)C(=O)C(Cc1nc3cs1)NC(=O)C1CC1C
SMILESCACTVS3.385CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5scc3n5)NC(=O)[CH]6C[CH]6C)c1c7cccnc7[CH](C)OC
SMILESOpenEye OEToolkits2.0.7CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6nc3cs6)NC(=O)C7CC7C)(C)C
Canonical SMILESCACTVS3.385 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H]6C[C@@H]6C)c1c7cccnc7[C@H](C)OC
Canonical SMILESOpenEye OEToolkits2.0.7 CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6nc3cs6)NC(=O)[C@H]7C[C@@H]7C)(C)C
InChIInChI1.06 InChI=1S/C39H48N6O5S/c1-7-44-32-13-12-24-17-27(32)28(35(44)25-10-8-14-40-34(25)23(3)49-6)19-39(4,5)21-50-38(48)29-11-9-15-45(43-29)37(47)30(18-33-41-31(24)20-51-33)42-36(46)26-16-22(26)2/h8,10,12-14,17,20,22-23,26,29-30,43H,7,9,11,15-16,18-19,21H2,1-6H3,(H,42,46)
InChIKeyInChI1.06 NDAVMCQQLNBUMQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 156347353