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CAT: 0024-sc-200867ASize: 1 mgDry Ice: NoHazardous: No
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CAS Number
137314-60-4

Chemical Information

L-alpha-Glutamyl-L-seryl-L-prolyl-L-leucyl-L-isoleucyl-L-alanyl-L-lysyl-L-valyl-L-leucyl-L-threonyl-L-threonyl-L-alpha-glutamyl-L-prolyl-L-prolyl-L-isoleucyl-L-isoleucyl-L-threonyl-L-prolyl-L-valyl-L-arginyl-L-arginine
CAS Number137314-60-4
PubChem CID71308437
IUPAC Name(4S)-4-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC106H184N28O30
Molecular Weight2330.8
XLogP-6.4
Topological Polar Surface Area916
Hydrogen Bond Donor Count31
Hydrogen Bond Acceptor Count34
Rotatable Bond Count73
Heavy Atom Count164
Formal Charge0
Complexity5140
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C106H184N28O30/c1-19-55(12)78(125-88(147)67(48-51(4)5)120-90(149)70-33-26-44-131(70)101(160)69(50-135)122-85(144)62(108)37-39-74(139)140)95(154)115-58(15)84(143)116-63(30-22-23-41-107)87(146)123-76(53(8)9)94(153)121-68(49-52(6)7)89(148)128-82(60(17)137)99(158)129-81(59(16)136)98(157)118-65(38-40-75(141)142)100(159)134-47-29-36-73(134)102(161)132-45-27-34-71(132)92(151)126-79(56(13)20-2)96(155)127-80(57(14)21-3)97(156)130-83(61(18)138)103(162)133-46-28-35-72(133)91(150)124-77(54(10)11)93(152)117-64(31-24-42-113-105(109)110)86(145)119-66(104(163)164)32-25-43-114-106(111)112/h51-73,76-83,135-138H,19-50,107-108H2,1-18H3,(H,115,154)(H,116,143)(H,117,152)(H,118,157)(H,119,145)(H,120,149)(H,121,153)(H,122,144)(H,123,146)(H,124,150)(H,125,147)(H,126,151)(H,127,155)(H,128,148)(H,129,158)(H,130,156)(H,139,140)(H,141,142)(H,163,164)(H4,109,110,113)(H4,111,112,114)/t55-,56-,57-,58-,59+,60+,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,76-,77-,78-,79-,80-,81-,82-,83-/m0/s1
InChIKey
BLFWHYXWBKKRHI-JYBILGDPSA-N
Chemical Structure
2D Structure
2D structure of L-alpha-Glutamyl-L-seryl-L-prolyl-L-leucyl-L-isoleucyl-L-alanyl-L-lysyl-L-valyl-L-leucyl-L-threonyl-L-threonyl-L-alpha-glutamyl-L-prolyl-L-prolyl-L-isoleucyl-L-isoleucyl-L-threonyl-L-prolyl-L-valyl-L-arginyl-L-arginine
CAS: 137314-60-4
CID: 71308437
Formula: C106H184N28O30
MW: 2330.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2330.8
XLogP3-6.4
Hydrogen Bond Donor Count31
Hydrogen Bond Acceptor Count34
Rotatable Bond Count73
Exact Mass2330.3766714
Monoisotopic Mass2329.3733166
Topological Polar Surface Area916 Ų
Heavy Atom Count164
Formal Charge0
Complexity5140
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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