Structural Complex
Chemical ID: PRD_000897
IUPAC Name: MM-401
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C29 H47 N8 O5
Molecular weight: 587.734
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 amino[(3-{(2S,5R,8S,15R)-5-ethyl-15-methyl-15-[(2-methylpropanoyl)amino]-3,6,9,16-tetraoxo-8-phenyl-1,4,7,10-tetraazacyclohexadecan-2-yl}propyl)amino]methaniminium
OpenEye OEToolkits 1.7.6 [azanyl-[3-[(2S,5S,8R,15R)-5-ethyl-15-methyl-15-(2-methylpropanoylamino)-3,6,9,16-tetrakis(oxidanylidene)-8-phenyl-1,4,7,10-tetrazacyclohexadec-2-yl]propylamino]methylidene]azanium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C1NC(C(=O)NC(C(=O)NCCCCC(NC(=O)C(C)C)(C(=O)NC1CCCNC(=[NH2+])\N)C)c2ccccc2)CC
InChI InChI 1.03 InChI=1S/C29H46N8O5/c1-5-20-24(39)36-22(19-12-7-6-8-13-19)26(41)32-16-10-9-15-29(4,37-23(38)18(2)3)27(42)35-21(25(40)34-20)14-11-17-33-28(30)31/h6-8,12-13,18,20-22H,5,9-11,14-17H2,1-4H3,(H,32,41)(H,34,40)(H,35,42)(H,36,39)(H,37,38)(H4,30,31,33)/p+1/t20-,21-,22-,29+/m0/s1
InChIKey InChI 1.03 SILRGLDFBXVGOQ-LLIWRNBMSA-O
SMILES_CANONICAL CACTVS 3.370 CC[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@](C)(CCCCNC(=O)[C@H](NC1=O)c2ccccc2)NC(=O)C(C)C
SMILES CACTVS 3.370 CC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[C](C)(CCCCNC(=O)[CH](NC1=O)c2ccccc2)NC(=O)C(C)C
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CC[C@H]1C(=O)N[C@@H](C(=O)NCCCC[C@@](C(=O)N[C@H](C(=O)N1)CCCNC(=[NH2+])N)(C)NC(=O)C(C)C)c2ccccc2
SMILES OpenEye OEToolkits 1.7.6 CCC1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)(C)NC(=O)C(C)C)c2ccccc2
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