(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carbamoyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-propan-2-yl]carbamoyl]butanoic acid
Molecular Formula:
C53H87N13O21
InChI: InChI=1/C53H87N13O21/c1-9-26(8)41(64-43(76)28(18-35(54)70)57-45(78)30(20-67)59-46(79)31(21-68)60-49(82)38(55)23(2)3)50(83)61-32(22-69)44(77)56-27(14-15-36(71)72)42(75)58-29(19-37(73)74)51(84)65-16-10-12-33(65)47(80)62-39(24(4)5)52(85)66-17-11-13-34(66)48(81)63-40(25(6)7)53(86)87/h23-34,38-41,67-69H,9-22,55H2,1-8H3,(H2,54,70)(H,56,77)(H,57,78)(H,58,75)(H,59,79)(H,60,82)(H,61,83)(H,62,80)(H,63,81)(H,64,76)(H,71,72)(H,73,74)(H,86,87)/t26-,27-,28-,29-,30-,31-,32-,33-,34-,38-,39-,40-,41-/m0/s1/f/h56-64,71,73,86H,54H2
InChIKey: InChIKey=HKKDGJFKJBWDQK-FJHJABBDDO
SMILES: CCC(C)C(C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)N
Names:
(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carbamoyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-[[(2S)-3-carboxy-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxo-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-propan-2-yl]carbamoyl]butanoic acid
Registries:
PubChem CID 129871
PubChem ID 10242459
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