Structural Complex
Chemical ID: PRD_002417
IUPAC Name: Ac-VRHA-conh-[4-(4-butyl)-phenoxy-1-phenyl-2-butyl]
Formal Charge: ?
Type: peptide-like
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCc1c[nH]c[nH+]1)NCCC(=O)N[C@@H](CCOc1ccccc1)Cc1ccccc1
InChI: InChI=1S/C25H30N4O3/c30-24(12-11-22-18-26-19-28-22)27-15-13-25(31)29-21(17-20-7-3-1-4-8-20)14-16-32-23-9-5-2-6-10-23/h1-10,18-19,21H,11-17H2,(H,26,28)(H,27,30)(H,29,31)/p+1/t21-/m0/s1
InChI Key: ACHTWPNXMIWVKX-NRFANRHFSA-O
Physiochemical Descriptor:
Formula: C43 H66 N10 O7
Molecular weight: 835.047
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 10
Rotatable Bonds: 32
Heavy Atoms: 60
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 [[[(4~{S})-4-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-5-[[(2~{S})-1-[[(2~{S},3~{R})-4-[[(2~{R})-4-(4-butylphenoxy)-1-phenyl-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-3-(1~{H}-imidazol-3-ium-4-yl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C43H64N10O7/c1-6-7-12-30-16-18-34(19-17-30)60-22-20-32(23-31-13-9-8-10-14-31)51-42(59)38(55)28(4)49-40(57)36(24-33-25-46-26-48-33)53-39(56)35(15-11-21-47-43(44)45)52-41(58)37(27(2)3)50-29(5)54/h8-10,13-14,16-19,25-28,32,35-38,55H,6-7,11-12,15,20-24H2,1-5H3,(H,46,48)(H,49,57)(H,50,54)(H,51,59)(H,52,58)(H,53,56)(H4,44,45,47)/p+2/t28-,32-,35-,36-,37-,38+/m0/s1
InChIKey InChI 1.06 BGYPFHNDQGHWSI-RJWYOXNMSA-P
SMILES_CANONICAL CACTVS 3.385 CCCCc1ccc(OCC[C@@H](Cc2ccccc2)NC(=O)[C@H](O)[C@H](C)NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(C)=O)C(C)C)cc1
SMILES CACTVS 3.385 CCCCc1ccc(OCC[CH](Cc2ccccc2)NC(=O)[CH](O)[CH](C)NC(=O)[CH](Cc3c[nH]c[nH+]3)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](NC(C)=O)C(C)C)cc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCCCc1ccc(cc1)OCC[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](C(C)C)NC(=O)C)O
SMILES OpenEye OEToolkits 2.0.7 CCCCc1ccc(cc1)OCCC(Cc2ccccc2)NC(=O)C(C(C)NC(=O)C(Cc3c[nH]c[nH+]3)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(C(C)C)NC(=O)C)O
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