CAS 117417-64-8|Ageliferin|Ageliferine|N-{[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-4-yl)-6-{[(4-bromo-1H-pyrrol-2-yl)formamido]methyl}-4,5,6,7-tetrahydro-3H-1,3-benzodiazol-5-yl]methyl}-4-bromo-1H...

General Information

Structure

Molecular Formula

C₂₂H₂₄Br₂N₁₀O₂

Molecular Mass

620.29976

Exact Mass

618.04504406

Charge

InChI

InChI=1S/C22H24Br2N10O2/c23-10-2-14(27-5-10)19(35)29-4-9-1-13-18(34-22(26)32-13)17(16-8-31-21(25)33-16)12(9)7-30-20(36)15-3-11(24)6-28-15/h2-3,5-6,8-9,12,17,27-28H,1,4,7H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t9-,12-,17-/m1/s1

InChIKey

DMMLTRAQSJWUHT-OGTWGDGJSA-N

Canonic Smiles

Brc1c[nH]c(c1)C(=O)NC[C@H]1Cc2[nH]c(nc2[C@H]([C@@H]1CNC(=O)c1[nH]cc(c1)Br)c1c[nH]c(n1)N)N

Isomeric Smiles

Brc1cc([nH]c1)C(=O)NC[C@H]1Cc2c(nc([nH]2)N)[C@@H](c2c[nH]c(N)n2)[C@@H]1CNC(=O)c1cc(Br)c[nH]1

Calculated Properties

JChem

Acid pKa

12.038412

H Acceptors

H Donor

LogD (pH = 5.5)

-1.9277464

LogD (pH = 7.4)

-0.9735149

Log P

1.1260009

Molar Refractivity

142.5648

Polarizability

52.35427

Polar Surface Area

199.18

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

AgeliferinAgeliferine

IUPAC Traditional name

N-{[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-4-yl)-6-{[(4-bromo-1H-pyrrol-2-yl)formamido]methyl}-4,5,6,7-tetrahydro-3H-1,3-benzodiazol-5-yl]methyl}-4-bromo-1H-pyrrole-2-carboxamide

IUPAC name

N-{[(4R,5R,6S)-2-amino-4-(2-amino-1H-imidazol-4-yl)-5-{[(4-bromo-1H-pyrrol-2-yl)formamido]methyl}-4,5,6,7-tetrahydro-1H-1,3-benzodiazol-6-yl]methyl}-4-bromo-1H-pyrrole-2-carboxamide

Names and Identifiers

Registration numbers

Chemspider ID

PubChem CID

Wikipedia Title

CAS Number

CHEMBL