Structure

InChI Key NEHWBYHLYZGBNO-BVEPWEIPSA-N
Smile CC(C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChI
InChI=1S/C38H49N9O5/c1-38(2,41)37(52)47-32(21-28-22-42-23-43-28)36(51)46-31(20-25-15-16-26-12-6-7-13-27(26)18-25)35(50)45-30(19-24-10-4-3-5-11-24)34(49)44-29(33(40)48)14-8-9-17-39/h3-7,10-13,15-16,18,22-23,29-32H,8-9,14,17,19-21,39,41H2,1-2H3,(H2,40,48)(H,42,43)(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t29-,30+,31+,32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H49N9O5
Molecular Weight 711.87
AlogP 0.88
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 19.0
Polar Surface Area 240.21
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 52.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Ileus 2 D045823 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 170851-70-4
ChEMBL CHEMBL58547
DrugBank DB12370
FDA SRS Y9M3S784Z6
PubChem 9831659
SureChEMBL SCHEMBL183305
ZINC ZINC000029562299