Structural Complex
Chemical ID: UAC
IUPAC Name: (2S)-2-[[(2S)-2-[(6-chloranyl-1H-indol-3-yl)methyl-[(2S)-2-[[(2S)-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-N-(3,3-dimethylbutyl)-N-[(2S)-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNCc1ccccc1)NCC(=O)N(CC(=O)NCC(=O)NCC(=O)N1CCNCC1)Cc1c[nH]c2ccccc12
InChI: InChI=1S/C30H38N8O5/c39-26(16-32-14-22-6-2-1-3-7-22)35-19-30(43)38(20-23-15-33-25-9-5-4-8-24(23)25)21-28(41)34-17-27(40)36-18-29(42)37-12-10-31-11-13-37/h1-9,15,31-33H,10-14,16-21H2,(H,34,41)(H,35,39)(H,36,40)
InChI Key: RHDZDQYXYJTTSB-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C45 H65 Cl N8 O6
Molecular weight: 849.501
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 24
Heavy Atoms: 60
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[(2~{S})-2-[(6-chloranyl-1~{H}-indol-3-yl)methyl-[(2~{S})-2-[[(2~{S})-2-[ethanoyl-(phenylmethyl)amino]propanoyl]-methyl-amino]propanoyl]amino]propanoyl]-methyl-amino]-~{N}-(3,3-dimethylbutyl)-~{N}-[(2~{S})-1-oxidanylidene-1-piperazin-1-yl-propan-2-yl]propanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C45H65ClN8O6/c1-29(43(59)52(22-19-45(7,8)9)33(5)42(58)51-23-20-47-21-24-51)49(10)41(57)32(4)54(28-36-26-48-39-25-37(46)17-18-38(36)39)44(60)30(2)50(11)40(56)31(3)53(34(6)55)27-35-15-13-12-14-16-35/h12-18,25-26,29-33,47-48H,19-24,27-28H2,1-11H3/t29-,30-,31-,32-,33-/m0/s1
InChIKey InChI 1.06 GPZUKWJTFXMPJR-ZTTXAYQISA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H](N(C)C(=O)[C@H](C)N(Cc1c[nH]c2cc(Cl)ccc12)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(Cc3ccccc3)C(C)=O)C(=O)N(CCC(C)(C)C)[C@@H](C)C(=O)N4CCNCC4
SMILES CACTVS 3.385 C[CH](N(C)C(=O)[CH](C)N(Cc1c[nH]c2cc(Cl)ccc12)C(=O)[CH](C)N(C)C(=O)[CH](C)N(Cc3ccccc3)C(C)=O)C(=O)N(CCC(C)(C)C)[CH](C)C(=O)N4CCNCC4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@@H](C(=O)N1CCNCC1)N(CCC(C)(C)C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(Cc2c[nH]c3c2ccc(c3)Cl)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(Cc4ccccc4)C(=O)C
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)N1CCNCC1)N(CCC(C)(C)C)C(=O)C(C)N(C)C(=O)C(C)N(Cc2c[nH]c3c2ccc(c3)Cl)C(=O)C(C)N(C)C(=O)C(C)N(Cc4ccccc4)C(=O)C
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