CAS 1169630-82-3

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BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 16 Related Intermediates

1 Suppliers
1 End Use APIs
16 Related Intermediates

Chemistry

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Also known as: 1169630-82-3

Molecular Formula

C₁₄₂H₂₁₆N₃₈O₄₅

Molecular Weight

3175.5 g/mol

InChI Key

WCICZXNLSJRZSX-LEHZXNOYSA-N

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 Formula	C₁₄₂H₂₁₆N₃₈O₄₅
Molecular Weight	3175.5 g/mol
XLogP3	-11.8
Hydrogen Bond Donor Count	49
Hydrogen Bond Acceptor Count	49
Rotatable Bond Count	106
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	1360
Heavy Atom Count	225
Formal Charge	0
Complexity	7360
Isotope Atom Count	0
Defined Atom Stereocenter Count	28
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1