Chem
J-GLOBAL ID：200907055903235070   Nikkaji number：J580.081A

N-(3-Phenylpropionyl)-L-Thi-L-Ala-L-Trp-L-Ala-L-Val-D-Ala-L-His-D-Proψ(CH2NH)-L-Phe-NH2

N-(3-フェニルプロピオニル)-L-Thi-L-Ala-L-Trp-L-Ala-L-Val-D-Ala-L-His-D-Proψ(CH2NH)-L-Phe-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： C61H77N13O9S
Molecular formula furigana： C61-H77-N13-O9-S
Molecular weight： 1168.430
InChI： InChI=1S/C61H77N13O9S/c1-36(2)53(60(82)69-38(4)56(78)72-51(30-43-33-63-35-66-43)61(83)74-26-14-20-44(74)34-65-48(54(62)76)28-41-18-10-7-11-19-41)73-57(79)39(5)68-58(80)49(29-42-32-64-47-23-13-12-22-46(42)47)71-55(77)37(3)67-59(81)50(31-45-21-15-27-84-45)70-52(75)25-24-40-16-8-6-9-17-40/h6-13,15-19,21-23,27,32-33,35-39,44,48-51,53,64-65H,14,20,24-26,28-31,34H2,1-5H3,(H2,62,76)(H,63,66)(H,67,81)(H,68,80)(H,69,82)(H,70,75)(H,71,77)(H,72,78)(H,73,79)/t37-,38+,39-,44+,48-,49-,50-,51-,53-/m0/s1
InChI key： ZRLCHRKMTVMQEI-CRGHRPCESA-N
SMILES： CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cccs1)NC(=O)CCc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(=O)N
Systematic name  (3)：
  • N-(3-フェニルプロピオニル)-L-Thi-L-Ala-L-Trp-L-Ala-L-Val-D-Ala-L-His-D-Proψ(CH2NH)-L-Phe-NH2
  • (2S)-N-[(1R)-1-{[(2S)-1-[(2R)-2-({[(1S)-1-カルバモイル-2-フェニルエチル]アミノ}メチル)ピロリジン-1-イル]-3-(1H-イミダゾール-4-イル)-1-オキソプロパン-2-イル]カルバモイル}エチル]-2-[(2S)-2-[(2S)-3-(1H-インドール-3-イル)-2-[(2S)-2-[(2S)-2-(3-フェニルプロパンアミド)-3-(チオフェン-2-イル)プロパンアミド]プロパンアミド]プロパンアミド]プロパンアミド]-3-メチルブタンアミド
  • (2S)-N-[(1R)-1-{[(2S)-1-[(2R)-2-({[(1S)-1-carbamoyl-2-phenylethyl]amino}methyl)pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}ethyl]-2-[(2S)-2-[(2S)-3-(1H-indol-3-yl)-2-[(2S)-2-[(2S)-2-(3-phenylpropanamido)-3-(thiophen-2-yl)propanamido]propanamido]propanamido]propanamido]-3-methylbutanamide
Other name (1)：
  • N-(3-Phenylpropionyl)-L-Thi-L-Ala-L-Trp-L-Ala-L-Val-D-Ala-L-His-D-Proψ(CH2NH)-L-Phe-NH2
Thsaurus map：
Thesaurus Map

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