CAS 148054-14-2|Leu-Ser-Ser-Phe-Val-Arg-Ile amide acetate salt|2-{2-[2-(2-{2-[2-(2-amino-4-methylpentanamido)-3-hydroxypropanamido]-3-hydroxypropanamido}-3-phenylpropanamido)-3-methylbutanamido]-5-c...

General Information

Structure

Molecular Formula

C₃₈H₆₅N₁₁O₉

Molecular Mass

819.991

Exact Mass

819.49667272

Charge

InChI

InChI=1S/C38H65N11O9/c1-7-22(6)30(31(40)52)49-33(54)25(14-11-15-43-38(41)42)44-37(58)29(21(4)5)48-34(55)26(17-23-12-9-8-10-13-23)45-35(56)28(19-51)47-36(57)27(18-50)46-32(53)24(39)16-20(2)3/h8-10,12-13,20-22,24-30,50-51H,7,11,14-19,39H2,1-6H3,(H2,40,52)(H,44,58)(H,45,56)(H,46,53)(H,47,57)(H,48,55)(H,49,54)(H4,41,42,43)

InChIKey

QTTOOBGNNKXJPC-UHFFFAOYSA-N

Canonic Smiles

OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(CC)C)C(=O)N)CCCNC(=N)N)C(C)C)Cc1ccccc1)NC(=O)C(NC(=O)C(CC(C)C)N)CO

Isomeric Smiles

CCC(C)C(C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(C)C)N

Calculated Properties

JChem

Acid pKa

11.352057

H Acceptors

H Donor

LogD (pH = 5.5)

-7.3817306

LogD (pH = 7.4)

-5.68914

Log P

-3.163345

Molar Refractivity

223.5019

Polarizability

83.655426

Polar Surface Area

346.07

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Leu-Ser-Ser-Phe-Val-Arg-Ile amide acetate salt

IUPAC Traditional name

2-{2-[2-(2-{2-[2-(2-amino-4-methylpentanamido)-3-hydroxypropanamido]-3-hydroxypropanamido}-3-phenylpropanamido)-3-methylbutanamido]-5-carbamimidamidopentanamido}-3-methylpentanamide

IUPAC name

2-{2-[2-(2-{2-[2-(2-amino-4-methylpentanamido)-3-hydroxypropanamido]-3-hydroxypropanamido}-3-phenylpropanamido)-3-methylbutanamido]-5-carbamimidamidopentanamido}-3-methylpentanamide

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

Registration numbers

Properties