Peptide Details

Peptide Information

Source	2017_Pye
Original Name in Source Literature	cpd.9.4
Permeability 1	-8.00 (PAMPA)
Detection Limit of Permeability 1	< -8
Permeability 2	-7.00 (RRCK) (%R: 88.1)
Detection Limit of Permeability 2	< -7
Molecular Weight	1122.55
Monomer Length	9
Molecule Shape	Circle
EPSA	N.D
Other Sources	N.D

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. in Vacuum (original) in Chloroform in Water in Vacuum (original) in Chloroform in Water
Canonical SMILES	CCCC[C@H]1C(=O)N(C)[C@H](CCCC)C(=O)N(C)[C@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@H](CCCC)C(=O)N2CCC[C@@H]2C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](CCC)C(=O)N(C)[C@H](CC)C(=O)N1C
Sequence (HELM)	PEPTIDE1881 {[Me_Nva].[Me_dAbu].[Me_Nle].[Me_dNle].[Me_dNle].[Me_Nle].[Me_dNle].[dP].[meY]} $PEPTIDE1881,PEPTIDE1881,1:R1-9:R2$$$

LogP	6.72	(Calculated by RDKit)
Ring Count	3	(Calculated by RDKit)
Heavy Atom Count	80	(Calculated by RDKit)
Hydrogen Bond Acceptor Count	10	(Calculated by RDKit)
Hydrogen Bond Donor Count	1	(Calculated by RDKit)
Topological Polar Surface Area	203.02	(Calculated by RDKit)
3D Polar Surface Area in Chloroform	118.00	(Calculated by Dr. Richard A. Lewis)
3D Polar Surface Area in Water	118.00	(Calculated by Dr. Richard A. Lewis)