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Mibenratide , CAS No.1239011-83-6
Basic Description
Synonyms
Mibenratide | MIBENRATIDE [WHO-DD] | Q27286014 | UNII-P1T1143877 | DTXSID501031265 | JNJ-54452840 | Mibenratide [INN] | CHEMBL4297617 | P1T1143877
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic Polymers
Class
Polypeptides
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Polypeptides
Alternative Parents
Cyclic peptides Tetracarboxylic acids and derivatives Alpha amino acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Fatty amides Benzene and substituted derivatives Tertiary carboxylic acid amides Pyrrolidines Secondary carboxylic acid amides Primary carboxylic acid amides Guanidines Organic disulfides Lactams Amino acids Carboximidamides Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Imines Monoalkylamines Organic oxides Organopnictogen compounds Primary alcohols
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Polypeptide - Cyclic alpha peptide - Tetracarboxylic acid or derivatives - Alpha-amino acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Lactam - Guanidine - Amino acid - Secondary carboxylic acid amide - Carboxamide group - Primary carboxylic acid amide - Organic disulfide - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Carboximidamide - Imine - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Alcohol - Organic oxide - Carbonyl group - Organopnictogen compound - Primary aliphatic amine - Primary amine - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
3-[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R,40S,43S,49S,52S,55S)-40-(4-aminobutyl)-52-(2-amino-2-oxoethyl)-22-(3-amino-3-oxopropyl)-28-benzyl-4,7-bis(3-carbamimidamidopropyl)-16,31,49-tris(carboxymethyl)-34-(hydroxymethyl)-55-[(4-hydroxyphenyl)me
INCHI
InChI=1S/C87H129N27O30S2/c1-40(2)67-84(143)103-49(23-25-61(89)117)70(129)98-42(4)69(128)104-54(34-64(121)122)77(136)101-50(24-26-63(119)120)71(130)97-41(3)68(127)99-47(16-10-28-95-86(91)92)72(131)100-48(17-11-29-96-87(93)94)74(133)111-58-38-145-146-39-59(
InChIKey
CQXYENUJCPYPTI-LZUXSVOASA-N
Smiles
CC1C(=O)NC(C(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCC(=O)O)CC(=O)O)C)CCC(=O)N)C(C)C)CC3=CC=CC=C3)CC(=O)O)CO)NC(=O)C(NC(=O)C4CCCN4C(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC5=CC=C(C=C5)O)CC(=O)N)CC(=O)O)CCCCN)CCCN
Isomeric SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)CC(=O)O)C)CCC(=O)N)C(C)C)CC3=CC=CC=C3)CC(=O)O)CO)NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC5=CC=C(C=C5)O)CC(=O)N)CC(=O)O)CCCCN)CCCNC(=N)N)CCCNC(=N)N
PubChem CID
86278343
Molecular Weight
2097.3
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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