S-BENZYL-N-(BENZYLOXYCARBONYL)-L-CYSTEINYL-L-TYROSYL-L-ISOLEUCYL-L-GLUTAMINYL-L-ASPARAGINYL-S-BENZYL-L-CYSTEINYL-L-PROLYL-L-LEUCYLGLYCINAMIDE

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

Structure

InChI Key FVTVNUVEOWTSNK-JCNUAAGLSA-N
Smiles O=C(OCC=1C=CC=CC1)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)N)CC(C)C)CSCC=3C=CC=CC3)CC(=O)N)CCC(=O)N)C(C)CC)CC4=CC=C(O)C=C4)CSCC=5C=CC=CC5
InChI
InChI=1/C65H86N12O14S2/c1-5-40(4)56(76-60(85)48(31-41-23-25-45(78)26-24-41)71-61(86)50(37-92-35-43-18-11-7-12-19-43)75-65(90)91-34-42-16-9-6-10-17-42)63(88)70-46(27-28-53(66)79)58(83)72-49(32-54(67)80)59(84)74-51(38-93-36-44-20-13-8-14-21-44)64(89)77-29-15-22-52(77)62(87)73-47(30-39(2)3)57(82)69-33-55(68)81/h6-14,16-21,23-26,39-40,46-52,56,78H,5,15,22,27-38H2,1-4H3,(H2,66,79)(H2,67,80)(H2,68,81)(H,69,82)(H,70,88)(H,71,86)(H,72,83)(H,73,87)(H,74,84)(H,75,90)(H,76,85)

Physicochemical Descriptors

Property Name Value
Molecular Formula C65H86N12O14S2
Molecular Weight 1322.58
AlogP 11.07
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 15.0
Number of Rotational Bond 38.0
Polar Surface Area 442.73
Heavy Atoms 93.0

Cross References

Resources Reference
CAS NUMBER 3274-73-5
NORMAN SUSDAT
PubChem 16167714
CONTENTS