CAS 91575-25-6|1-(6-amino-2-{2-[2-(2-{[1-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)acetamido]-3-carboxypropanamido}-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}propanamido)-3-hydroxypropanamid...

General Information

Structure

Molecular Formula

C₄₀H₆₈N₁₄O₁₆

Molecular Mass

1001.05212

Exact Mass

1000.49377217

Charge

InChI

InChI=1S/C40H68N14O16/c1-20(31(61)50-24(17-55)35(65)51-25(18-56)34(64)49-22(8-2-3-11-41)37(67)54-14-6-10-28(54)39(69)70)47-36(66)27-9-5-13-53(27)38(68)26(19-57)52-33(63)23(15-30(59)60)48-29(58)16-46-32(62)21(42)7-4-12-45-40(43)44/h20-28,55-57H,2-19,41-42H2,1H3,(H,46,62)(H,47,66)(H,48,58)(H,49,64)(H,50,61)(H,51,65)(H,52,63)(H,59,60)(H,69,70)(H4,43,44,45)

InChIKey

JMBLPSUDFRAOLU-UHFFFAOYSA-N

Canonic Smiles

NCCCCC(C(=O)N1CCCC1C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)CNC(=O)C(CCCNC(=N)N)N)CC(=O)O)CO)C)CO)CO

Isomeric Smiles

CC(C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCNC(=N)N)N

Calculated Properties

JChem

Acid pKa

3.1044657

H Acceptors

H Donor

LogD (pH = 5.5)

-16.362968

LogD (pH = 7.4)

-14.679239

Log P

-14.212081

Molar Refractivity

248.4627

Polarizability

93.456505

Polar Surface Area

493.55

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1-(6-amino-2-{2-[2-(2-{[1-(2-{2-[2-(2-amino-5-carbamimidamidopentanamido)acetamido]-3-carboxypropanamido}-3-hydroxypropanoyl)pyrrolidin-2-yl]formamido}propanamido)-3-hydroxypropanamido]-3-hydroxypropanamido}hexanoyl)pyrrolidine-2-carboxylic acid

Synonyms

Arg-Gly-Asp-Ser-Pro-Ala-Ser-Ser-Lys-Pro

IUPAC Traditional name

Names and Identifiers

Registration numbers

MDL Number

MFCD00076453

PubChem SID

24891126162227032

CAS Number

91575-25-6

PubChem CID