[2S-[2?,5?,6?(S*)]]-6-[[[[(4-ETHYL-2,3-DIOXOPIPERAZIN-1-YL)CARBONYL]AMINO]PHENYLACETYL]AMINO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key IVBHGBMCVLDMKU-ODCFSMADSA-N
Smiles [Na+].CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C([O-])=O)c4ccccc4)C(=O)C1=O
InChI
InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14+,15-,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H27N5O7S1
Molecular Weight 517.16
AlogP 0.8
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 163.41
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 61477-96-1
NORMAN SUSDAT
CONTENTS