(4R)-4-[(2S)-2-{[(5R)-2-[(1S,2R)-1-AMINO-2-METHYLBUTYL]-4,5-DIHYDRO-1,3-THIAZOL-5-YL]FORMAMIDO}-4-METHYLPENTANAMIDO]-4-{[(1S,2R)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-AMINOPROPYL)-12-BENZYL-15-[(2R)-BUTAN-2-YL]-3-(CARBAMOYLMETHYL)-6-(CARBOXYMETHYL)-9-[(1H-IMIDAZOL-5-YL)METHYL]-2,5,8,11,14,17,20-HEPTAOXO-1,4,7,10,13,16,19-HEPTAAZACYCLOPENTACOSAN-21-YL]CARBAMOYL}-2-METHYLBUTYL]CARBAMOYL}BUTANOIC ACID | CAS 1405-87-4

Catalog Id:
MM1405874

IUPAC:
BACITRACIN

CAS Number:
1405-87-4

Molecular Weight:
1422.71

Formula:
C66H103N17O16S

SMILES:
CC[C@@H](C)[C@H](N)C1=NC[C@@H](S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@H](C)CC

Preferred IUPAC Name:
(4R)-4-[(2S)-2-{[(5R)-2-[(1S,2R)-1-AMINO-2-METHYLBUTYL]-4,5-DIHYDRO-1,3-THIAZOL-5-YL]FORMAMIDO}-4-METHYLPENTANAMIDO]-4-{[(1S,2R)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-AMINOPROPYL)-12-BENZYL-15-[(2R)-BUTAN-2-YL]-3-(CARBAMOYLMETHYL)-6-(CARBOXYMETHYL)-9-[(1H-IMIDAZOL-5-YL)METHYL]-2,5,8,11,14,17,20-HEPTAOXO-1,4,7,10,13,16,19-HEPTAAZACYCLOPENTACOSAN-21-YL]CARBAMOYL}-2-METHYLBUTYL]CARBAMOYL}BUTANOIC ACID

InChIKey:
InChIKey=MNJKVJAYSVAQLU-GTLFSKLRSA-N

Categories:
Aliphatic Cyclic Structures, Aliphatic Heterocycles, Aromatic Heterocycles, Heterocyclic Compounds, Amines, Aliphatic Amines, Aromatic Cyclic Structures, Carboxylic Acids, Aliphatic Carboxylic Acids, Amides, Primary Amines, Aliphatic Primary Amines, Imidazoles, Cyclic Amides (Lactams)

Synonyms:
Bacitracin; ???