A1AOI

N-[(2R)-1-{[(1P,7S,9S,13R,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]amino}-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide (non-preferred name)

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

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Chemical Details

Formal Charge0
Atom Count121
Chiral Atom Count5
Bond Count127
Aromatic Bond Count21
2D diagram of A1AOI

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Chemical Component Summary

NameN-[(2R)-1-{[(1P,7S,9S,13R,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]amino}-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide (non-preferred name)
Systematic Name (OpenEye OEToolkits)n/a
FormulaC45 H60 N8 O7 S
Molecular Weight857.072
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COC1CN(C1)C(=O)N(C)C(C(C)C)C(=O)NC1Cc2nc(cs2)c2ccc3n(CC)c(c4cccnc4C(C)OC)c(CC(C)(C)COC(=O)C4CCCN(N4)C1=O)c3c2
SMILESCACTVS3.385CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5scc3n5)NC(=O)[CH](C(C)C)N(C)C(=O)N6C[CH](C6)OC)c1c7cccnc7[CH](C)OC
SMILESOpenEye OEToolkits2.0.7CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6nc3cs6)NC(=O)C(C(C)C)N(C)C(=O)N7CC(C7)OC)(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](C(C)C)N(C)C(=O)N6C[C@@H](C6)OC)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](C(C)C)N(C)C(=O)N7CC(C7)OC)(C)C
InChIInChI1.06 InChI=1S/C45H60N8O7S/c1-10-52-36-16-15-28-19-31(36)32(40(52)30-13-11-17-46-38(30)27(4)58-8)21-45(5,6)25-60-43(56)33-14-12-18-53(49-33)42(55)34(20-37-47-35(28)24-61-37)48-41(54)39(26(2)3)50(7)44(57)51-22-29(23-51)59-9/h11,13,15-17,19,24,26-27,29,33-34,39,49H,10,12,14,18,20-23,25H2,1-9H3,(H,48,54)/t27-,33-,34-,39+/m0/s1
InChIKeyInChI1.06 PLMFWNXCVDDSEL-CISJXNCRSA-N

Related Resource References

Resource NameReference
PubChem 156348148