Structural Complex
Chemical ID: A1J2L
IUPAC Name: (2~{S},4~{R})-~{N}-[[2-[7-[4-[2-[5-(4-cyanophenyl)-4-(1-methylpyrazol-4-yl)imidazol-1-yl]ethyl]pyrazol-1-yl]heptoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1OCCCCCCCn1cc(CCn2cnc(-c3cn[nH]c3)c2-c2ccccc2)cn1)C1CC1
InChI: InChI=1S/C45H52N10O4S/c56-41(28-48-44(57)34-13-14-34)55-19-9-12-38(55)45(58)47-24-36-16-15-35(40-27-46-31-60-40)22-39(36)59-21-8-3-1-2-7-18-54-29-32(23-52-54)17-20-53-30-49-42(37-25-50-51-26-37)43(53)33-10-5-4-6-11-33/h4-6,10-11,15-16,22-23,25-27,29-31,34,38H,1-3,7-9,12-14,17-21,24,28H2,(H,47,58)(H,48,57)(H,50,51)/t38-/m0/s1
InChI Key: LYRWLBZCFANKSC-LHEWISCISA-N
Physiochemical Descriptor:
Formula: C52 H62 F N11 O5 S
Molecular weight: 972.183
Hydrogen Bond Acceptor: 14
Hydrogen Bond Donor: 3
Rotatable Bonds: 24
Heavy Atoms: 70
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S},4~{R})-~{N}-[[2-[7-[4-[2-[5-(4-cyanophenyl)-4-(1-methylpyrazol-4-yl)imidazol-1-yl]ethyl]pyrazol-1-yl]heptoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C52H62FN11O5S/c1-34-46(70-33-57-34)38-15-16-39(27-55-48(66)42-24-41(65)31-64(42)49(67)47(51(2,3)4)60-50(68)52(53)18-19-52)43(23-38)69-22-10-8-6-7-9-20-63-29-36(26-59-63)17-21-62-32-56-44(40-28-58-61(5)30-40)45(62)37-13-11-35(25-54)12-14-37/h11-16,23,26,28-30,32-33,41-42,47,65H,6-10,17-22,24,27,31H2,1-5H3,(H,55,66)(H,60,68)/t41-,42+,47-/m1/s1
InChIKey InChI 1.06 ZCPRMOZKKWJJCU-PEEGHUDGSA-N
SMILES_CANONICAL CACTVS 3.385 Cn1cc(cn1)c2ncn(CCc3cnn(CCCCCCCOc4cc(ccc4CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H](NC(=O)C6(F)CC6)C(C)(C)C)c7scnc7C)c3)c2c8ccc(cc8)C#N
SMILES CACTVS 3.385 Cn1cc(cn1)c2ncn(CCc3cnn(CCCCCCCOc4cc(ccc4CNC(=O)[CH]5C[CH](O)CN5C(=O)[CH](NC(=O)C6(F)CC6)C(C)(C)C)c7scnc7C)c3)c2c8ccc(cc8)C#N
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(scn1)c2ccc(c(c2)OCCCCCCCn3cc(cn3)CCn4cnc(c4c5ccc(cc5)C#N)c6cnn(c6)C)CNC(=O)[C@@H]7C[C@H](CN7C(=O)[C@H](C(C)(C)C)NC(=O)C8(CC8)F)O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(scn1)c2ccc(c(c2)OCCCCCCCn3cc(cn3)CCn4cnc(c4c5ccc(cc5)C#N)c6cnn(c6)C)CNC(=O)C7CC(CN7C(=O)C(C(C)(C)C)NC(=O)C8(CC8)F)O
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