Np-3b

Structural Information

Molecular Formula

C₁₇₂H₂₈₉N₆₁O₄₂S₆

SMILES

CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN

InChI

InChI=1S/C172H289N61O42S6/c1-13-91(11)132(158(268)202-78-126(238)204-113(76-129(242)243)149(259)225-116(81-276)151(261)209-100(40-22-24-60-174)143(253)231-133(92(12)14-2)161(271)213-97(41-25-61-193-165(177)178)134(244)201-79-127(239)228-130(89(7)8)159(269)214-104(46-30-66-198-170(187)188)140(250)220-114(75-94-37-19-16-20-38-94)162(272)232-69-33-50-123(232)157(267)219-112(73-93-35-17-15-18-36-93)148(258)224-118(83-278)154(264)227-121(86-281)163(273)233-70-34-49-122(233)156(266)215-108(164(274)275)48-32-68-200-172(191)192)230-144(254)105(47-31-67-199-171(189)190)207-137(247)101(43-27-63-195-167(181)182)206-141(251)107(56-58-128(240)241)212-139(249)102(44-28-64-196-168(183)184)208-147(257)111(74-95-51-53-96(235)54-52-95)218-150(260)115(80-234)221-153(263)117(82-277)223-146(256)110(72-88(5)6)217-145(255)109(71-87(3)4)216-142(252)106(55-57-124(176)236)211-136(246)99(39-21-23-59-173)205-138(248)103(45-29-65-197-169(185)186)210-152(262)119(84-279)226-160(270)131(90(9)10)229-155(265)120(85-280)222-135(245)98(203-125(237)77-175)42-26-62-194-166(179)180/h15-20,35-38,51-54,87-92,97-123,130-133,234-235,276-281H,13-14,21-34,39-50,55-86,173-175H2,1-12H3,(H2,176,236)(H,201,244)(H,202,268)(H,203,237)(H,204,238)(H,205,248)(H,206,251)(H,207,247)(H,208,257)(H,209,261)(H,210,262)(H,211,246)(H,212,249)(H,213,271)(H,214,269)(H,215,266)(H,216,252)(H,217,255)(H,218,260)(H,219,267)(H,220,250)(H,221,263)(H,222,245)(H,223,256)(H,224,258)(H,225,259)(H,226,270)(H,227,264)(H,228,239)(H,229,265)(H,230,254)(H,231,253)(H,240,241)(H,242,243)(H,274,275)(H4,177,178,193)(H4,179,180,194)(H4,181,182,195)(H4,183,184,196)(H4,185,186,197)(H4,187,188,198)(H4,189,190,199)(H4,191,192,200)/t91-,92-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,130-,131-,132-,133-/m0/s1

InChIKey

SPBQQULUYYSECI-JPPUHRGBSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-1-[(2S)-2-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 16130486