CycPeptMPDB ID: 2159

Peptide Information

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Source 2018_CHUGAI
Original Name in Source Literature pd386
Permeability 1 -5.64  (Caco2)
Detection Limit of Permeability 1 N.D
Permeability 2 N.D
Detection Limit of Permeability 2 N.D
Molecular Weight 1503.93
Monomer Length 11
Molecule Shape Circle
EPSA N.D
Other Sources N.D


Structural Information

Structure
WARNING
3D structure on the left is the minimum energy conformation obtained by the force field of molecular mechanics. This conformation likely does not reflect what is found in biological systems, and most peptides populate ensembles rather than a single conformation.


image_2Dstructure_2159
Canonical SMILES CCCCN1CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CCC2CCCC(F)(F)C2)C(=O)N[C@@H]([C@@H](C)O)C1=O
Sequence (HELM) PEPTIDE2159
{[dA].[meF].L.[Mono51].T.[Bu_Gly].[meL].[Ser(tBu)].[meF].[meV].[Asp_piperidide]}
$PEPTIDE2159,PEPTIDE2159,1:R1-11:R2$$$ image_HELM_2159


Physicochemical Properties

LogP 5.65 (Calculated by RDKit)
Ring Count 5 (Calculated by RDKit)
Heavy Atom Count 107 (Calculated by RDKit)
Hydrogen Bond Acceptor Count 14 (Calculated by RDKit)
Hydrogen Bond Donor Count 6 (Calculated by RDKit)
Topological Polar Surface Area 317.13 (Calculated by RDKit)
3D Polar Surface Area in Chloroform 223.00 (Calculated by Dr. Richard A. Lewis)
3D Polar Surface Area in Water 215.00 (Calculated by Dr. Richard A. Lewis)