(2S)-2-{2-[11-({[(1S)-1-CARBOXY-2-(1H-IMIDAZOL-4-YL)ETHYL]CARBAMOYL}METHYL)-8,11-DIHYDROXYPENTACYCLO[5.4.0.0^{2,6}.0^{3,10}.0^{5,9}]UNDECAN-8-YL]ACETAMIDO}-3-(1H-IMIDAZOL-4-YL)PROPANOIC ACID

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key VUZPTVYZRADWNK-CANNGTFESA-N
Smiles OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CC2(O)C3C4CC5C6C4C2C6C(O)(CC(=O)N[C@@H](Cc7c[nH]cn7)C(=O)O)C35
InChI
InChI=1S/C27H32N6O8/c34-16(32-14(24(36)37)1-10-6-28-8-30-10)4-26(40)20-12-3-13-19-18(12)22(26)23(19)27(41,21(13)20)5-17(35)33-15(25(38)39)2-11-7-29-9-31-11/h6-9,12-15,18-23,40-41H,1-5H2,(H,28,30)(H,29,31)(H,32,34)(H,33,35)(H,36,37)(H,38,39)/t12?,13?,14-,15-,18?,19?,20?,21?,22?,23?,26?,27?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H32N6O8
Molecular Weight 568.58
AlogP -2.88
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 12.0
Polar Surface Area 230.61
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2297021
PubChem 76313172
CONTENTS