Ac-c28bn

Structural Information

Molecular Formula

C₁₅₁H₂₃₄N₃₆O₅₃S₂

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](C(=O)N1)NC(=O)C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)CC(=O)O

InChI

InChI=1S/C151H234N36O53S2/c1-16-74(11)120(184-143(232)100(61-80-29-35-83(193)36-30-80)175-141(230)104(65-118(209)210)181-151(240)123(77(14)190)187-144(233)101(62-81-31-37-84(194)38-32-81)176-146(235)108-69-242-241-68-107(160-78(15)191)147(236)185-121(75(12)17-2)149(238)180-105(66-119(211)212)142(231)183-108)148(237)179-99(60-79-27-33-82(192)34-28-79)138(227)178-103(64-117(207)208)140(229)174-98(59-73(9)10)137(226)173-96(57-71(5)6)135(224)167-92(43-50-114(201)202)131(220)163-87(26-20-23-55-154)127(216)182-106(67-188)145(234)169-90(41-48-111(157)197)134(223)186-122(76(13)189)150(239)170-89(40-47-110(156)196)129(218)164-88(39-46-109(155)195)128(217)166-91(42-49-113(199)200)130(219)162-86(25-19-22-54-153)126(215)177-102(63-112(158)198)139(228)168-93(44-51-115(203)204)132(221)161-85(24-18-21-53-152)125(214)165-94(45-52-116(205)206)133(222)172-97(58-72(7)8)136(225)171-95(124(159)213)56-70(3)4/h27-38,70-77,85-108,120-123,188-190,192-194H,16-26,39-69,152-154H2,1-15H3,(H2,155,195)(H2,156,196)(H2,157,197)(H2,158,198)(H2,159,213)(H,160,191)(H,161,221)(H,162,219)(H,163,220)(H,164,218)(H,165,214)(H,166,217)(H,167,224)(H,168,228)(H,169,234)(H,170,239)(H,171,225)(H,172,222)(H,173,226)(H,174,229)(H,175,230)(H,176,235)(H,177,215)(H,178,227)(H,179,237)(H,180,238)(H,181,240)(H,182,216)(H,183,231)(H,184,232)(H,185,236)(H,186,223)(H,187,233)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)/t74-,75-,76+,77+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108-,120-,121-,122-,123-/m0/s1

InChIKey

VCLUIWKGTSEUFG-BLNVVMCYSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(4R,7S,10S,13S)-13-acetamido-10-[(2S)-butan-2-yl]-7-(carboxymethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

• CID 49768322