CycPeptMPDB ID: 32

Peptide Information

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Source 2012_Rand
Original Name in Source Literature Cpd.1
Permeability 1 -5.31  (Caco2)
Detection Limit of Permeability 1 N.D
Permeability 2 -5.31  (RRCK) (%R: 53.7)
Detection Limit of Permeability 2 N.D
Molecular Weight 755.01
Monomer Length 6
Molecule Shape Circle
EPSA N.D
Other Sources
CycPeptMPDB ID Source Permeability 1 Permeability 2
25 2011_White -5.31 (RRCK) N.D
980 2015_Bockus_1 -5.52 (PAMPA) -5.31 (RRCK)
999 2015_Hewitt -4.75 (Caco2) N.D
1018 2015_Lewis -4.50 (PAMPA) -4.96 (MDCK)
1027 2015_Marelli -4.40 (PAMPA) -4.70 (Caco2)
1030 2015_Nielsen -6.00 (PAMPA) N.D
1056 2015_Wang -6.24 (PAMPA) -4.80 (Caco2)
1827 2016_Hickey -6.40 (PAMPA) N.D
2328 2018_Naylor -5.52 (PAMPA) -4.88 (RRCK)


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_32
Canonical SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C1=O
Sequence (HELM) PEPTIDE32
{L.[dP].[meY].L.[Me_dL].[meL]}
$PEPTIDE32,PEPTIDE32,1:R1-6:R2$$$ image_HELM_32


Physicochemical Properties

LogP 3.57 (Calculated by RDKit)
Ring Count 3 (Calculated by RDKit)
Heavy Atom Count 54 (Calculated by RDKit)
Hydrogen Bond Acceptor Count 7 (Calculated by RDKit)
Hydrogen Bond Donor Count 3 (Calculated by RDKit)
Topological Polar Surface Area 159.67 (Calculated by RDKit)
3D Polar Surface Area in Chloroform 111.00 (Calculated by Dr. Richard A. Lewis)
3D Polar Surface Area in Water 112.00 (Calculated by Dr. Richard A. Lewis)