Chem
J-GLOBAL ID:200907017389821160   Nikkaji number:J2.031.678K

L-His-L-Ala(1)-L-Lys-L-Phe-L-Trp-L-Trp-NH2=L-His-[(2R)-1-Oxo-2-amino*-5-mercapto(1)-4-thiapentane-1-yl]-L-Lys-L-Phe-L-Trp-L-Trp-NH2

L-His-L-Ala(1)-L-Lys-L-Phe-L-Trp-L-Trp-NH2=L-His-[(2R)-1-オキソ-2-アミノ*-5-メルカプト(1)-4-チアペンタン-1-イル]-L-Lys-L-Phe-L-Trp-L-Trp-NH2
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: C93H112N24O12S2
Molecular formula furigana: C93-H112-N24-O12-S2
Molecular weight: 1822.200
InChI: InChI=1S/C93H112N24O12S2/c94-33-17-15-31-72(86(122)112-76(35-54-19-3-1-4-20-54)88(124)114-78(39-58-45-104-70-29-13-9-25-64(58)70)90(126)110-74(82(98)118)37-56-43-102-68-27-11-7-23-62(56)68)108-92(128)80(116-84(120)66(96)41-60-47-100-51-106-60)49-130-53-131-50-81(117-85(121)67(97)42-61-48-101-52-107-61)93(129)109-73(32-16-18-34-95)87(123)113-77(36-55-21-5-2-6-22-55)89(125)115-79(40-59-46-105-71-30-14-10-26-65(59)71)91(127)111-75(83(99)119)38-57-44-103-69-28-12-8-24-63(57)69/h1-14,19-30,43-48,51-52,66-67,72-81,102-105H,15-18,31-42,49-50,53,94-97H2,(H2,98,118)(H2,99,119)(H,100,106)(H,101,107)(H,108,128)(H,109,129)(H,110,126)(H,111,127)(H,112,122)(H,113,123)(H,114,124)(H,115,125)(H,116,120)(H,117,121)/t66-,67-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-/m0/s1
InChI key: YWAJNNHNKLOWQF-MGEJTEOVSA-N
SMILES: NCCCC[C@H](NC(=O)[C@H](CSCSC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N
Systematic name  (3):
  • L-His-L-Ala(1)-L-Lys-L-Phe-L-Trp-L-Trp-NH2=L-His-[(2R)-1-オキソ-2-アミノ*-5-メルカプト(1)-4-チアペンタン-1-イル]-L-Lys-L-Phe-L-Trp-L-Trp-NH2
  • (2S)-6-アミノ-2-[(2R)-3-[({[(2R)-2-{[(1S)-5-アミノ-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-カルバモイル-2-(1H-インドール-3-イル)エチル]カルバモイル}-2-(1H-インドール-3-イル)エチル]カルバモイル}-2-フェニルエチル]カルバモイル}ペンチル]カルバモイル}-2-[(2S)-2-アミノ-3-(1H-イミダゾール-4-イル)プロパンアミド]エチル]スルファニル}メチル)スルファニル]-2-[(2S)-2-アミノ-3-(1H-イミダゾール-4-イル)プロパンアミド]プロパンアミド]-N-[(1S)-1-{[(1S)-1-{[(1S)-1-カルバモイル-2-(1H-インドール-3-イル)エチル]カルバモイル}-2-(1H-インドール-3-イル)エチル]カルバモイル}-2-フェニルエチル]ヘキサンアミド
  • (2S)-6-amino-2-[(2R)-3-[({[(2R)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}pentyl]carbamoyl}-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]ethyl]sulfanyl}methyl)sulfanyl]-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]propanamido]-N-[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]hexanamide
Other name (1):
  • L-His-L-Ala(1)-L-Lys-L-Phe-L-Trp-L-Trp-NH2=L-His-[(2R)-1-Oxo-2-amino*-5-mercapto(1)-4-thiapentane-1-yl]-L-Lys-L-Phe-L-Trp-L-Trp-NH2
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