Chem
J-GLOBAL ID：200907076274990151   Nikkaji number：J624.122K

BIM-23127

BIM-23127
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C62H68N12O8S2
Molecular formula furigana： C62-H68-N12-O8-S2
Molecular weight： 1173.420
InChI： InChI=1S/C62H68N12O8S2/c1-34(2)53-62(82)72-51(60(80)74-54(55(65)75)44-23-12-17-36-15-4-6-19-40(36)44)33-84-83-32-50(71-61(81)52(64)43-22-11-16-35-14-3-5-18-39(35)43)59(79)70-49(29-38-31-67-46-25-10-8-21-42(38)46)58(78)69-48(28-37-30-66-45-24-9-7-20-41(37)45)57(77)68-47(26-13-27-63)56(76)73-53/h3-12,14-25,30-31,34,47-54,66-67H,13,26-29,32-33,63-64H2,1-2H3,(H2,65,75)(H,68,77)(H,69,78)(H,70,79)(H,71,81)(H,72,82)(H,73,76)(H,74,80)/t47-,48?,49-,50?,51?,52+,53?,54-/m0/s1
InChI key： LJTVFLJOKFMXQG-LNBIAWCZSA-N
SMILES： CC(C)C1NC(=O)[C@H](CCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(CSSCC(NC1=O)C(=O)N[C@H](C(=O)N)c1cccc2ccccc12)NC(=O)[C@H](N)c1cccc2ccccc12
Systematic name  (3)：
  • D-αNal-L-Cys(1)-L-Trp-D-Trp-L-Orn-L-Val-L-Cys(1)-L-αNal-NH2
  • (2R)-2-アミノ-N-[(4R,7S,10S,13R,16S,19R)-10-(3-アミノプロピル)-4-{[(S)-カルバモイル(ナフタレン-1-イル)メチル]カルバモイル}-13,16-ビス[(1H-インドール-3-イル)メチル]-6,9,12,15,18-ペンタオキソ-7-(プロパン-2-イル)-1,2-ジチア-5,8,11,14,17-ペンタアザシクロイコサン-19-イル]-2-(ナフタレン-1-イル)アセトアミド
  • (2R)-2-amino-N-[(4R,7S,10S,13R,16S,19R)-10-(3-aminopropyl)-4-{[(S)-carbamoyl(naphthalen-1-yl)methyl]carbamoyl}-13,16-bis[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-7-(propan-2-yl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-2-(naphthalen-1-yl)acetamide
Other name (1)：
  • BIM-23127
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