8-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanamido]-5-methoxy-5-oxopentanamido]-3-methylbutanamido]-4-methoxy-4-oxobutanamido]-10-oxa-5-azatetraphen-12-iminium ...

General Information

Structure

Molecular Formula

C₄₅H₅₀ClN₇O₁₃

Molecular Mass

932.3706

Exact Mass

931.31551238

Charge

InChI

InChI=1S/C45H49N7O13.ClH/c1-24(2)39(52-41(56)31(17-18-36(53)61-3)49-43(58)33(22-38(55)63-5)51-45(60)64-23-25-11-7-6-8-12-25)44(59)50-32(21-37(54)62-4)42(57)47-26-15-16-30-34(19-26)65-35-20-29(46)27-13-9-10-14-28(27)40(35)48-30;/h6-16,19-20,24,31-33,39,46H,17-18,21-23H2,1-5H3,(H,47,57)(H,49,58)(H,50,59)(H,51,60)(H,52,56);1H/t31-,32-,33-,39-;/m0./s1

InChIKey

AALZXJWZTJYCKW-GQWTYJKBSA-N

Canonic Smiles

COC(=O)C[C@@H](C(=O)Nc1ccc2c(c1)oc1c(n2)c2ccccc2c(=[NH2+])c1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(=O)OC)CCC(=O)OC.[Cl-]

Isomeric Smiles

COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)OC)C(=O)Nc1cc2oc3c(nc2cc1)c1c(c(=[NH2+])c3)cccc1.[Cl-]

Calculated Properties

JChem

Acid pKa

11.460146

H Acceptors

H Donor

LogD (pH = 5.5)

0.76904

LogD (pH = 7.4)

2.037536

Log P

2.1487553

Molar Refractivity

244.823

Polarizability

89.11929

Polar Surface Area

280.81

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

8-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methoxy-4-oxobutanamido]-5-methoxy-5-oxopentanamido]-3-methylbutanamido]-4-methoxy-4-oxobutanamido]-10-oxa-5-azatetraphen-12-iminium chloride

IUPAC name

Synonyms

Z-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-MAGIC REDZ-D(OMe)E(OMe)VD(OMe)-MAGIC REDZ-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-MAGIC RED

Names and Identifiers

Registration numbers

PubChem SID

162105721

PubChem CID

25108750

Registration numbers

Properties

Product Information