CAS 77101-32-7|2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido)-5-carbamimidamidopentanoic acid|D...

General Information

Structure

Molecular Formula

C₄₀H₆₁N₁₃O₉

Molecular Mass

867.99404

Exact Mass

867.4715206

Charge

InChI

InChI=1S/C40H61N13O9/c1-23(2)18-30(36(59)51-28(10-6-16-46-39(42)43)35(58)52-29(38(61)62)11-7-17-47-40(44)45)53-37(60)31(20-24-8-4-3-5-9-24)50-33(56)22-48-32(55)21-49-34(57)27(41)19-25-12-14-26(54)15-13-25/h3-5,8-9,12-15,23,27-31,54H,6-7,10-11,16-22,41H2,1-2H3,(H,48,55)(H,49,57)(H,50,56)(H,51,59)(H,52,58)(H,53,60)(H,61,62)(H4,42,43,46)(H4,44,45,47)

InChIKey

DIXKOJUSHXZXKB-UHFFFAOYSA-N

Canonic Smiles

CC(CC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)C

Isomeric Smiles

CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)O

Calculated Properties

JChem

Acid pKa

3.4674227

H Acceptors

H Donor

LogD (pH = 5.5)

-8.729456

LogD (pH = 7.4)

-7.0495224

Log P

-6.3286366

Molar Refractivity

247.038

Polarizability

87.56873

Polar Surface Area

381.95

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido)-5-carbamimidamidopentanoic acid

Synonyms

DYNORPHIN A, Fragment 1-7Tyr-Gly-Gly-Phe-Leu-Arg-ArgDynorphin A Porcine Fragment 1-7

IUPAC name

2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido)-5-carbamimidamidopentanoic acid

Names and Identifiers

Registration numbers

CAS Number

77101-32-7

PubChem CID

14205221

PubChem SID

162102860

Registration numbers

Properties

Product Information

Certificate of Analysis