(4s)-4-acetamido-5-[[(2s)-1-[[(2s)-1-[[(2s)-1-[2-[[(3s)-1-[[2-[[(2s)-5-amino-1-[[(2r)-1-[[(2s)-1-[[(2s)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Structural Information

Molecular Formula

C₅₆H₈₃N₁₃O₂₂

SMILES

CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)N)NC(=O)C2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C

InChI

InChI=1S/C56H83N13O22/c1-7-9-31(62-53(88)38-10-8-21-69(38)56(91)45(27(4)5)68-54(89)44(26(2)3)67-50(85)34(17-20-42(77)78)63-48(83)32(60-28(6)71)16-19-41(75)76)46(81)55(90)59-24-40(74)61-33(15-18-39(57)73)49(84)65-36(23-43(79)80)52(87)64-35(22-29-11-13-30(72)14-12-29)51(86)66-37(25-70)47(58)82/h11-14,26-27,31-38,44-45,70,72H,7-10,15-25H2,1-6H3,(H2,57,73)(H2,58,82)(H,59,90)(H,60,71)(H,61,74)(H,62,88)(H,63,83)(H,64,87)(H,65,84)(H,66,86)(H,67,85)(H,68,89)(H,75,76)(H,77,78)(H,79,80)/t31-,32-,33-,34-,35-,36+,37-,38?,44-,45-/m0/s1

InChIKey

DNVPHVQADWAGIT-WIJHOGJDSA-N

Compound name

(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[[(3S)-1-[[2-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 504380