Chem
J-GLOBAL ID：200907070039148950
Nikkaji number：J2.409.996B
N-[5-[(3aS)-2-Oxo-2,3,3aβ,4,6,6aβ-hexahydro-1H-thieno[3,4-d]imidazole-4α-yl]valeryl]-Leu-Lys-4-[3-(trifluoromethyl)-3H-diazirine-3-yl]-Phe-Lys-Lys-Leu-Leu-Lys-Leu-Leu-Lys-Lys-Leu-Leu-Lys-Leu-Gly-OH
N-[5-[(3aS)-2-オキソ-2,3,3aβ,4,6,6aβ-ヘキサヒドロ-1H-チエノ[3,4-d]イミダゾール-4α-イル]バレリル]-Leu-Lys-4-[3-(トリフルオロメチル)-3H-ジアジリン-3-イル]-Phe-Lys-Lys-Leu-Leu-Lys-Leu-Leu-Lys-Lys-Leu-Leu-Lys-Leu-Gly-OH
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
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
Molecular formula： C113H199F3N28O20S
Molecular formula furigana： C113-H199-F3-N28-O20-S
Molecular weight： 2359.070
InChI：
InChI=1S/C113H199F3N28O20S/c1-64(2)53-81(95(148)124-62-93(146)147)133-98(151)78(37-23-30-50-121)130-105(158)84(56-67(7)8)138-107(160)86(58-69(11)12)134-99(152)76(35-21-28-48-119)126-96(149)74(33-19-26-46-117)129-104(157)83(55-66(5)6)137-109(162)88(60-71(15)16)136-101(154)79(38-24-31-51-122)131-106(159)85(57-68(9)10)139-108(161)87(59-70(13)14)135-100(153)77(36-22-29-49-120)127-97(150)75(34-20-27-47-118)132-110(163)89(61-72-42-44-73(45-43-72)112(143-144-112)113(114,115)116)140-102(155)80(39-25-32-52-123)128-103(156)82(54-65(3)4)125-92(145)41-18-17-40-91-94-90(63-165-91)141-111(164)142-94/h42-45,64-71,74-91,94H,17-41,46-63,117-123H2,1-16H3,(H,124,148)(H,125,145)(H,126,149)(H,127,150)(H,128,156)(H,129,157)(H,130,158)(H,131,159)(H,132,163)(H,133,151)(H,134,152)(H,135,153)(H,136,154)(H,137,162)(H,138,160)(H,139,161)(H,140,155)(H,146,147)(H2,141,142,164)/t74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,94-/m0/s1
InChI key：
OAIBVFISSOMQGU-IENMBACASA-N
SMILES：
CC(C)C[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(cc1)C1(N=N1)C(F)(F)F)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
Systematic name (3)：
- N-[5-[(3aS)-2-オキソ-2,3,3aβ,4,6,6aβ-ヘキサヒドロ-1H-チエノ[3,4-d]イミダゾール-4α-イル]バレリル]-Leu-Lys-4-[3-(トリフルオロメチル)-3H-ジアジリン-3-イル]-Phe-Lys-Lys-Leu-Leu-Lys-Leu-Leu-Lys-Lys-Leu-Leu-Lys-Leu-Gly-OH
- 2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{5-[(3aS,4S,6aR)-2-オキソ-ヘキサヒドロ-1H-チエノ[3,4-d]イミダゾール-4-イル]ペンタンアミド}-4-メチルペンタンアミド]-6-アミノヘキサンアミド]-3-{4-[3-(トリフルオロメチル)-3H-ジアジリン-3-イル]フェニル}プロパンアミド]-6-アミノヘキサンアミド]-6-アミノヘキサンアミド]-4-メチルペンタンアミド]-4-メチルペンタンアミド]-6-アミノヘキサンアミド]-4-メチルペンタンアミド]-4-メチルペンタンアミド]-6-アミノヘキサンアミド]-6-アミノヘキサンアミド]-4-メチルペンタンアミド]-4-メチルペンタンアミド]-6-アミノヘキサンアミド]-4-メチルペンタンアミド]酢酸
- 2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}-4-methylpentanamido]-6-aminohexanamido]-3-{4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}propanamido]-6-aminohexanamido]-6-aminohexanamido]-4-methylpentanamido]-4-methylpentanamido]-6-aminohexanamido]-4-methylpentanamido]-4-methylpentanamido]-6-aminohexanamido]-6-aminohexanamido]-4-methylpentanamido]-4-methylpentanamido]-6-aminohexanamido]-4-methylpentanamido]acetic acid
- N-[5-[(3aS)-2-Oxo-2,3,3aβ,4,6,6aβ-hexahydro-1H-thieno[3,4-d]imidazole-4α-yl]valeryl]-Leu-Lys-4-[3-(trifluoromethyl)-3H-diazirine-3-yl]-Phe-Lys-Lys-Leu-Leu-Lys-Leu-Leu-Lys-Lys-Leu-Leu-Lys-Leu-Gly-OH
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