Chem
J-GLOBAL ID:200907097469704789   Nikkaji number:J1.476.158F

N2-[[(8S)-2-Nitro-10,13,16-trioxo-14α-(2-amino-2-oxoethyl)-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-5-thia-9,12,15-triazabenzocyclotetradecene-8β-yl]carbonyl]-N2′-[[(8S)-2-nitro-10,13,16-trioxo-14α-(1-hydroxyethyl)-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-5-thia-9,12,15-triazabenzocyclotetradecene-8β-yl]carbonyl][N6,N6′-[1,4-phenylenebis(iminocarbonyl)]bis[N-(2-oxo-2-hydroxyethyl)-L-lysinamide]]

2-[(2S)-6-({[4-({[(5S)-5-{[(4S,10S)-10-(カルバモイルメチル)-14-ニトロ-6,9,12-トリオキソ-3,4,5,6,7,8,9,10,11,12-デカヒドロ-2H-1,5,8,11-ベンゾチアトリアザシクロテトラデシン-4-イル]ホルムアミド}-5-[(カルボキシメチル)カルバモイル]ペンチル]カルバモイル}アミノ)フェニル]カルバモイル}アミノ)-2-{[(4S,10S)-10-(1-ヒドロキシエチル)-14-ニトロ-6,9,12-トリオキソ-3,4,5,6,7,8,9,10,11,12-デカヒドロ-2H-1,5,8,11-ベンゾチアトリアザシクロテトラデシン-4-イル]ホルムアミド}ヘキサンアミド]酢酸
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: C58H73N15[N+]2O20[O-]2S2
Molecular formula furigana: C58-H73-N17-O22-S2
Molecular weight: 1424.440
InChI: InChI=1S/C58H73N17O22S2/c1-29(76)48-56(91)63-26-45(79)69-39(17-21-99-42-15-13-33(75(96)97)23-35(42)50(85)73-48)55(90)71-37(52(87)65-28-47(82)83)7-3-5-19-61-58(93)67-31-10-8-30(9-11-31)66-57(92)60-18-4-2-6-36(51(86)64-27-46(80)81)70-54(89)38-16-20-98-41-14-12-32(74(94)95)22-34(41)49(84)72-40(24-43(59)77)53(88)62-25-44(78)68-38/h8-15,22-23,29,36-40,48,76H,2-7,16-21,24-28H2,1H3,(H2,59,77)(H,62,88)(H,63,91)(H,64,86)(H,65,87)(H,68,78)(H,69,79)(H,70,89)(H,71,90)(H,72,84)(H,73,85)(H,80,81)(H,82,83)(H2,60,66,92)(H2,61,67,93)/t29?,36-,37-,38-,39?,40-,48-/m0/s1
InChI key: YTVHRYGTYZXNBZ-JSLNPARDSA-N
SMILES: CC(O)[C@@H]1NC(=O)c2cc(ccc2SCCC(NC(=O)CNC1=O)C(=O)N[C@@H](CCCCNC(=O)Nc1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCSc3ccc(cc3C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N2)[N+](=O)[O-])C(=O)NCC(=O)O)cc1)C(=O)NCC(=O)O)[N+](=O)[O-]
Systematic name  (3):
  • N2-[[(8S)-2-ニトロ-10,13,16-トリオキソ-14α-(2-アミノ-2-オキソエチル)-5,6,7,8,9,10,11,12,13,14,15,16-ドデカヒドロ-5-チア-9,12,15-トリアザベンゾシクロテトラデセン-8β-イル]カルボニル]-N2′-[[(8S)-2-ニトロ-10,13,16-トリオキソ-14α-(1-ヒドロキシエチル)-5,6,7,8,9,10,11,12,13,14,15,16-ドデカヒドロ-5-チア-9,12,15-トリアザベンゾシクロテトラデセン-8β-イル]カルボニル][N6,N6′-[1,4-フェニレンビス(イミノカルボニル)]ビス[N-(2-オキソ-2-ヒドロキシエチル)-L-リシンアミド]]
  • 2-[(2S)-6-({[4-({[(5S)-5-{[(4S,10S)-10-(カルバモイルメチル)-14-ニトロ-6,9,12-トリオキソ-3,4,5,6,7,8,9,10,11,12-デカヒドロ-2H-1,5,8,11-ベンゾチアトリアザシクロテトラデシン-4-イル]ホルムアミド}-5-[(カルボキシメチル)カルバモイル]ペンチル]カルバモイル}アミノ)フェニル]カルバモイル}アミノ)-2-{[(4S,10S)-10-(1-ヒドロキシエチル)-14-ニトロ-6,9,12-トリオキソ-3,4,5,6,7,8,9,10,11,12-デカヒドロ-2H-1,5,8,11-ベンゾチアトリアザシクロテトラデシン-4-イル]ホルムアミド}ヘキサンアミド]酢酸
  • 2-[(2S)-6-({[4-({[(5S)-5-{[(4S,10S)-10-(carbamoylmethyl)-14-nitro-6,9,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,5,8,11-benzothiatriazacyclotetradecin-4-yl]formamido}-5-[(carboxymethyl)carbamoyl]pentyl]carbamoyl}amino)phenyl]carbamoyl}amino)-2-{[(4S,10S)-10-(1-hydroxyethyl)-14-nitro-6,9,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,5,8,11-benzothiatriazacyclotetradecin-4-yl]formamido}hexanamido]acetic acid
Other name (1):
  • N2-[[(8S)-2-Nitro-10,13,16-trioxo-14α-(2-amino-2-oxoethyl)-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-5-thia-9,12,15-triazabenzocyclotetradecene-8β-yl]carbonyl]-N2′-[[(8S)-2-nitro-10,13,16-trioxo-14α-(1-hydroxyethyl)-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-5-thia-9,12,15-triazabenzocyclotetradecene-8β-yl]carbonyl][N6,N6′-[1,4-phenylenebis(iminocarbonyl)]bis[N-(2-oxo-2-hydroxyethyl)-L-lysinamide]]
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