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Mad1 (6-21) 5mg

CAT: 0628-A23156-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A23156-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
880150-82-3

Chemical Information

H-Arg-Met-Asn-Ile-Gln-Met-Leu-Leu-Glu-Ala-Ala-Asp-Tyr-Leu-Glu-Arg-OH
CAS Number880150-82-3
PubChem CID168013263
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC84H140N24O26S2
Molecular Weight1966.3
XLogP-5.2
Topological Polar Surface Area893
Hydrogen Bond Donor Count29
Hydrogen Bond Acceptor Count31
Rotatable Bond Count70
Heavy Atom Count136
Formal Charge0
Complexity4070
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCSC)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](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)N
InChI
InChI=1S/C84H140N24O26S2/c1-13-43(8)66(108-80(131)59(38-62(87)111)107-73(124)52(28-32-135-11)96-69(120)48(85)16-14-30-92-83(88)89)81(132)100-49(22-25-61(86)110)71(122)99-53(29-33-136-12)74(125)103-57(36-42(6)7)77(128)104-55(34-40(2)3)75(126)97-50(23-26-63(112)113)70(121)95-44(9)67(118)94-45(10)68(119)102-60(39-65(116)117)79(130)106-58(37-46-18-20-47(109)21-19-46)78(129)105-56(35-41(4)5)76(127)98-51(24-27-64(114)115)72(123)101-54(82(133)134)17-15-31-93-84(90)91/h18-21,40-45,48-60,66,109H,13-17,22-39,85H2,1-12H3,(H2,86,110)(H2,87,111)(H,94,118)(H,95,121)(H,96,120)(H,97,126)(H,98,127)(H,99,122)(H,100,132)(H,101,123)(H,102,119)(H,103,125)(H,104,128)(H,105,129)(H,106,130)(H,107,124)(H,108,131)(H,112,113)(H,114,115)(H,116,117)(H,133,134)(H4,88,89,92)(H4,90,91,93)/t43-,44-,45-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,66-/m0/s1
InChIKey
ZBAJHFNGYUVVPZ-ZJZZMTSFSA-N
Chemical Structure
2D Structure
2D structure of H-Arg-Met-Asn-Ile-Gln-Met-Leu-Leu-Glu-Ala-Ala-Asp-Tyr-Leu-Glu-Arg-OH
CAS: 880150-82-3
CID: 168013263
Formula: C84H140N24O26S2
MW: 1966.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1966.3
XLogP3-5.2
Hydrogen Bond Donor Count29
Hydrogen Bond Acceptor Count31
Rotatable Bond Count70
Exact Mass1964.9812030
Monoisotopic Mass1964.9812030
Topological Polar Surface Area893 Ų
Heavy Atom Count136
Formal Charge0
Complexity4070
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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