Structural Complex
Chemical ID: L88
IUPAC Name: (4R,22R)-5,21-dioxo-4,22-bis({3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}amino)-10,13,16-trioxa-6,20-diazapentacosane-1,25-dioic acid
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1)NCC(=O)NCCCOCCOCCOCCCNC(=O)CNC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1
InChI: InChI=1S/C52H58N4O7S2/c57-49(23-17-39-13-19-43(20-14-39)47-33-45(37-64-47)41-9-3-1-4-10-41)55-35-51(59)53-25-7-27-61-29-31-63-32-30-62-28-8-26-54-52(60)36-56-50(58)24-18-40-15-21-44(22-16-40)48-34-46(38-65-48)42-11-5-2-6-12-42/h1-6,9-16,19-22,33-34,37-38H,7-8,17-18,23-32,35-36H2,(H,53,59)(H,54,60)(H,55,57)(H,56,58)
InChI Key: AQRSGUIKVVBHPC-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C58 H66 N4 O11 S2
Molecular weight: 1059.295
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 6
Rotatable Bonds: 34
Heavy Atoms: 75
Systematic name
Program Version Descriptor
ACDLabs 12.01 (4R,22R)-5,21-dioxo-4,22-bis({3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}amino)-10,13,16-trioxa-6,20-diazapentacosane-1,25-dioic acid (non-preferred name)
OpenEye OEToolkits 1.7.6 (4R)-5-oxidanylidene-5-[3-[2-[2-[3-[[(2R)-5-oxidanyl-5-oxidanylidene-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(O)CCC(NC(=O)CCc3ccc(c2scc(c1ccccc1)c2)cc3)C(=O)NCCCOCCOCCOCCCNC(=O)C(NC(=O)CCc6ccc(c5scc(c4ccccc4)c5)cc6)CCC(=O)O
InChI InChI 1.03 InChI=1S/C58H66N4O11S2/c63-53(25-17-41-13-19-45(20-14-41)51-37-47(39-74-51)43-9-3-1-4-10-43)61-49(23-27-55(65)66)57(69)59-29-7-31-71-33-35-73-36-34-72-32-8-30-60-58(70)50(24-28-56(67)68)62-54(64)26-18-42-15-21-46(22-16-42)52-38-48(40-75-52)44-11-5-2-6-12-44/h1-6,9-16,19-22,37-40,49-50H,7-8,17-18,23-36H2,(H,59,69)(H,60,70)(H,61,63)(H,62,64)(H,65,66)(H,67,68)/t49-,50-/m1/s1
InChIKey InChI 1.03 PAOWMYIFDMOPGM-CDKYPKJRSA-N
SMILES_CANONICAL CACTVS 3.370 OC(=O)CC[C@@H](NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3)C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](CCC(O)=O)NC(=O)CCc4ccc(cc4)c5scc(c5)c6ccccc6
SMILES CACTVS 3.370 OC(=O)CC[CH](NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3)C(=O)NCCCOCCOCCOCCCNC(=O)[CH](CCC(O)=O)NC(=O)CCc4ccc(cc4)c5scc(c5)c6ccccc6
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)N[C@H](CCC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](CCC(=O)O)NC(=O)CCc4ccc(cc4)c5cc(cs5)c6ccccc6
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)NC(CCC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)C(CCC(=O)O)NC(=O)CCc4ccc(cc4)c5cc(cs5)c6ccccc6
Chemical Database Mapping
Database Reference ID
PubChem 71304797
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