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Colivelin 1mg

CAT: 0628-A22744-1Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
867021-83-8

Chemical Information

Colivelin
CAS Number867021-83-8
PubChem CID90477169
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC119H206N32O35
Molecular Weight2645.1
XLogP-4.1
Topological Polar Surface Area1040
Hydrogen Bond Donor Count36
Hydrogen Bond Acceptor Count38
Rotatable Bond Count85
Heavy Atom Count186
Formal Charge0
Complexity5960
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)N
InChI
InChI=1S/C119H206N32O35/c1-24-63(17)91(113(181)142-80(50-90(160)161)106(174)143-81(49-62(15)16)115(183)151-42-30-35-86(151)117(185)186)146-100(168)73(36-37-89(158)159)133-88(157)52-128-112(180)93(69(23)155)148-107(175)79(48-61(13)14)141-105(173)78(47-60(11)12)140-104(172)77(46-59(9)10)139-103(171)76(45-58(7)8)137-98(166)71(31-26-38-125-118(121)122)135-108(176)82(54-153)144-95(163)66(20)129-87(156)51-127-94(162)65(19)131-110(178)84-33-28-40-149(84)114(182)68(22)132-111(179)85-34-29-41-150(85)116(184)92(64(18)25-2)147-109(177)83(55-154)145-99(167)72(32-27-39-126-119(123)124)134-101(169)75(44-57(5)6)138-102(170)74(43-56(3)4)136-96(164)67(21)130-97(165)70(120)53-152/h56-86,91-93,152-155H,24-55,120H2,1-23H3,(H,127,162)(H,128,180)(H,129,156)(H,130,165)(H,131,178)(H,132,179)(H,133,157)(H,134,169)(H,135,176)(H,136,164)(H,137,166)(H,138,170)(H,139,171)(H,140,172)(H,141,173)(H,142,181)(H,143,174)(H,144,163)(H,145,167)(H,146,168)(H,147,177)(H,148,175)(H,158,159)(H,160,161)(H,185,186)(H4,121,122,125)(H4,123,124,126)/t63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,91-,92-,93-/m0/s1
InChIKey
PTTAQOYOJJTWFD-IBAOLXMASA-N
Chemical Structure
2D Structure
2D structure of Colivelin
CAS: 867021-83-8
CID: 90477169
Formula: C119H206N32O35
MW: 2645.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2645.1
XLogP3-4.1
Hydrogen Bond Donor Count36
Hydrogen Bond Acceptor Count38
Rotatable Bond Count85
Exact Mass2644.5356912
Monoisotopic Mass2643.5323364
Topological Polar Surface Area1040 Ų
Heavy Atom Count186
Formal Charge0
Complexity5960
Isotope Atom Count0
Defined Atom Stereocenter Count27
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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