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SDKPDMAEIEKFDKSK 1mg

CAT: 0628-A23159-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A23159-1Size:1 mg
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CAS Number
1339864-27-5

Chemical Information

Sdkpdmaeiekfdksk
CAS Number1339864-27-5
PubChem CID168013090
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
Molecular FormulaC80H130N20O29S
Molecular Weight1868.1
XLogP-18.7
Topological Polar Surface Area847
Hydrogen Bond Donor Count27
Hydrogen Bond Acceptor Count35
Rotatable Bond Count67
Heavy Atom Count130
Formal Charge0
Complexity3790
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)N
InChI
InChI=1S/C80H130N20O29S/c1-5-42(2)64(99-71(119)49(26-28-60(105)106)87-65(113)43(3)86-67(115)50(29-35-130-4)90-74(122)56(39-63(111)112)97-77(125)58-24-17-34-100(58)79(127)51(22-11-15-32-83)92-75(123)54(37-61(107)108)94-66(114)45(85)40-101)78(126)91-48(25-27-59(103)104)70(118)88-46(20-9-13-30-81)68(116)95-53(36-44-18-7-6-8-19-44)72(120)96-55(38-62(109)110)73(121)89-47(21-10-14-31-82)69(117)98-57(41-102)76(124)93-52(80(128)129)23-12-16-33-84/h6-8,18-19,42-43,45-58,64,101-102H,5,9-17,20-41,81-85H2,1-4H3,(H,86,115)(H,87,113)(H,88,118)(H,89,121)(H,90,122)(H,91,126)(H,92,123)(H,93,124)(H,94,114)(H,95,116)(H,96,120)(H,97,125)(H,98,117)(H,99,119)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,128,129)/t42-,43-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1
InChIKey
CDYFRUGNOSVDGB-NNTWISEYSA-N
Chemical Structure
2D Structure
2D structure of Sdkpdmaeiekfdksk
CAS: 1339864-27-5
CID: 168013090
Formula: C80H130N20O29S
MW: 1868.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1868.1
XLogP3-18.7
Hydrogen Bond Donor Count27
Hydrogen Bond Acceptor Count35
Rotatable Bond Count67
Exact Mass1866.9033294
Monoisotopic Mass1866.9033294
Topological Polar Surface Area847 Ų
Heavy Atom Count130
Formal Charge0
Complexity3790
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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