CycPeptMPDB ID: 1049

Peptide Information

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Source 2015_Wang
Original Name in Source Literature Compound.5
Permeability 1 -5.91  (PAMPA)
Detection Limit of Permeability 1 N.D
Permeability 2 -5.91  (Caco2)
Detection Limit of Permeability 2 N.D
Molecular Weight 712.93
Monomer Length 6
Molecule Shape Circle
EPSA N.D
Other Sources
CycPeptMPDB ID Source Permeability 1 Permeability 2
10 2006_Rezai_1 -8.10 (PAMPA) N.D
23 2011_White -5.74 (RRCK) N.D
1017 2015_Lewis -6.55 (PAMPA) -5.70 (MDCK)
2346 2018_Naylor -5.64 (PAMPA) -5.87 (RRCK)
2456 2020_Hosono -6.52 (PAMPA) N.D
7452 2023_Ghosh -5.60 (PAMPA) -5.18 (Caco2)


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_1049
Canonical SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O
Sequence (HELM) PEPTIDE1049
{L.[dL].L.L.[dP].Y}
$PEPTIDE1049,PEPTIDE1049,1:R1-6:R2$$$ image_HELM_1049


Physicochemical Properties

LogP 2.55 (Calculated by RDKit)
Ring Count 3 (Calculated by RDKit)
Heavy Atom Count 51 (Calculated by RDKit)
Hydrogen Bond Acceptor Count 7 (Calculated by RDKit)
Hydrogen Bond Donor Count 6 (Calculated by RDKit)
Topological Polar Surface Area 186.04 (Calculated by RDKit)
3D Polar Surface Area in Chloroform 159.00 (Calculated by Dr. Richard A. Lewis)
3D Polar Surface Area in Water 159.00 (Calculated by Dr. Richard A. Lewis)