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Also known as: 1169630-82-3
Molecular Formula
C142H216N38O45
Molecular Weight
3175.5  g/mol
InChI Key
WCICZXNLSJRZSX-LEHZXNOYSA-N

CAS 1169630-82-3
1 2D Structure

CAS 1169630-82-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4S)-4-amino-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
2.1.2 InChI
InChI=1S/C142H216N38O45/c1-16-72(10)113(138(223)159-75(13)118(203)166-97(58-81-60-152-85-34-24-23-33-83(81)85)128(213)168-93(54-69(4)5)129(214)177-111(70(6)7)136(221)165-87(37-28-52-151-142(148)149)121(206)154-61-103(188)160-86(36-27-51-150-141(146)147)120(205)156-64-110(199)200)179-130(215)95(55-78-29-19-17-20-30-78)169-125(210)91(45-49-108(195)196)164-124(209)88(35-25-26-50-143)162-117(202)74(12)157-116(201)73(11)158-123(208)90(43-46-102(145)187)161-104(189)62-155-122(207)89(44-48-107(193)194)163-126(211)92(53-68(2)3)167-127(212)94(57-80-38-40-82(186)41-39-80)170-133(218)99(65-181)173-135(220)101(67-183)174-137(222)112(71(8)9)178-132(217)98(59-109(197)198)171-134(219)100(66-182)175-140(225)115(77(15)185)180-131(216)96(56-79-31-21-18-22-32-79)172-139(224)114(76(14)184)176-105(190)63-153-119(204)84(144)42-47-106(191)192/h17-24,29-34,38-41,60,68-77,84,86-101,111-115,152,181-186H,16,25-28,35-37,42-59,61-67,143-144H2,1-15H3,(H2,145,187)(H,153,204)(H,154,206)(H,155,207)(H,156,205)(H,157,201)(H,158,208)(H,159,223)(H,160,188)(H,161,189)(H,162,202)(H,163,211)(H,164,209)(H,165,221)(H,166,203)(H,167,212)(H,168,213)(H,169,210)(H,170,218)(H,171,219)(H,172,224)(H,173,220)(H,174,222)(H,175,225)(H,176,190)(H,177,214)(H,178,217)(H,179,215)(H,180,216)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H4,146,147,150)(H4,148,149,151)/t72-,73-,74-,75-,76+,77+,84-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,111-,112-,113-,114-,115-/m0/s1
2.1.3 InChI Key
WCICZXNLSJRZSX-LEHZXNOYSA-N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1169630-82-3

2.3 Create Date
2025-03-31
3 Chemical and Physical Properties
Molecular Weight 3175.5 g/mol
Molecular Formula C142H216N38O45
XLogP3-11.8
Hydrogen Bond Donor Count49
Hydrogen Bond Acceptor Count49
Rotatable Bond Count106
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area1360
Heavy Atom Count225
Formal Charge0
Complexity7360
Isotope Atom Count0
Defined Atom Stereocenter Count28
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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