Chem
J-GLOBAL ID:200907038908521452   Nikkaji number:J1.382.465G

(S)-3-[[(S)-3-[[(R)-3-[[[(4S)-5β-[[(S)-3-[[(S)-3-[[(R)-3-Amino-4-methylpentanoyl]amino]butyryl]amino]-5-methylhexanoyl]amino]-1,2-dithiane-4α-yl]carbonyl]amino]-4-methylpentanoyl]amino]butyryl]amino]-5-methylhexanoic acid

(3S)-3-[(3S)-3-[(3R)-3-{[(4S,5R)-5-[(3S)-3-[(3S)-3-[(3R)-3-アミノ-4-メチルペンタンアミド]ブタンアミド]-5-メチルヘキサンアミド]-1,2-ジチアン-4-イル]ホルムアミド}-4-メチルペンタンアミド]ブタンアミド]-5-メチルヘキサン酸
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: C39H71N7O8S2
Molecular formula furigana: C39-H71-N7-O8-S2
Molecular weight: 830.160
InChI: InChI=1S/C39H71N7O8S2/c1-21(2)11-27(43-33(47)13-25(9)41-36(50)17-30(40)23(5)6)15-35(49)45-32-20-56-55-19-29(32)39(54)46-31(24(7)8)18-37(51)42-26(10)14-34(48)44-28(12-22(3)4)16-38(52)53/h21-32H,11-20,40H2,1-10H3,(H,41,50)(H,42,51)(H,43,47)(H,44,48)(H,45,49)(H,46,54)(H,52,53)/t25-,26-,27-,28-,29-,30+,31+,32-/m0/s1
InChI key: ZDCHIWFDPCJUHU-CQYDFKEWSA-N
SMILES: CC(C)C[C@@H](CC(=O)O)NC(=O)C[C@H](C)NC(=O)C[C@@H](NC(=O)[C@H]1CSSC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)C[C@H](C)NC(=O)C[C@@H](N)C(C)C)C(C)C
Systematic name  (3):
  • (S)-3-[[(S)-3-[[(R)-3-[[[(4S)-5β-[[(S)-3-[[(S)-3-[[(R)-3-アミノ-4-メチルペンタノイル]アミノ]ブチリル]アミノ]-5-メチルヘキサノイル]アミノ]-1,2-ジチアン-4α-イル]カルボニル]アミノ]-4-メチルペンタノイル]アミノ]ブチリル]アミノ]-5-メチルヘキサン酸
  • (3S)-3-[(3S)-3-[(3R)-3-{[(4S,5R)-5-[(3S)-3-[(3S)-3-[(3R)-3-アミノ-4-メチルペンタンアミド]ブタンアミド]-5-メチルヘキサンアミド]-1,2-ジチアン-4-イル]ホルムアミド}-4-メチルペンタンアミド]ブタンアミド]-5-メチルヘキサン酸
  • (3S)-3-[(3S)-3-[(3R)-3-{[(4S,5R)-5-[(3S)-3-[(3S)-3-[(3R)-3-amino-4-methylpentanamido]butanamido]-5-methylhexanamido]-1,2-dithian-4-yl]formamido}-4-methylpentanamido]butanamido]-5-methylhexanoic acid
Other name (1):
  • (S)-3-[[(S)-3-[[(R)-3-[[[(4S)-5β-[[(S)-3-[[(S)-3-[[(R)-3-Amino-4-methylpentanoyl]amino]butyryl]amino]-5-methylhexanoyl]amino]-1,2-dithiane-4α-yl]carbonyl]amino]-4-methylpentanoyl]amino]butyryl]amino]-5-methylhexanoic acid
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