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Chemistry

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Also known as:
Molecular Formula
C101H152N14O27
Molecular Weight
1994.4  g/mol
InChI Key
ZTHJLYVWKNLZAD-QZPNKMJMSA-N

Urcosimod
1 2D Structure

Urcosimod

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid
2.1.2 InChI
InChI=1S/C101H152N14O27/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-34-88(120)103-42-45-136-47-49-138-51-53-140-55-57-142-59-58-141-56-54-139-52-50-137-48-46-135-44-41-89(121)104-65-90(122)105-66-91(123)107-79(63-74-35-37-77(118)38-36-74)94(126)110-81(62-73-29-21-18-22-30-73)95(127)111-82(60-70(2)3)100(132)114-43-26-33-85(114)97(129)112-83(68-116)96(128)108-78(39-40-87(102)119)92(124)109-80(61-72-27-19-17-20-28-72)93(125)106-71(4)99(131)115-67-76-32-25-24-31-75(76)64-86(115)98(130)113-84(69-117)101(133)134/h17-22,24-25,27-32,35-38,70-71,78-86,116-118H,5-16,23,26,33-34,39-69H2,1-4H3,(H2,102,119)(H,103,120)(H,104,121)(H,105,122)(H,106,125)(H,107,123)(H,108,128)(H,109,124)(H,110,126)(H,111,127)(H,112,129)(H,113,130)(H,133,134)/t71-,78+,79-,80+,81+,82+,83-,84+,85+,86+/m1/s1
2.1.3 InChI Key
ZTHJLYVWKNLZAD-QZPNKMJMSA-N
2.2 Create Date
2025-04-24
3 Chemical and Physical Properties
Molecular Weight 1994.4 g/mol
Molecular Formula C101H152N14O27
XLogP35.5
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count27
Rotatable Bond Count76
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area576
Heavy Atom Count142
Formal Charge0
Complexity3710
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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