compound 6|Compound 6|2-(1-carboxy-N-{4-[(2R)-2-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}carbamoyl)-2-{[(prop-2-en-1-yloxy)carbonyl]amino}ethyl]phenyl}formamido)benzoic acid|N-(Allyloxycarbon...

General Information

Structure

Molecular Formula

C₃₄H₃₅N₃O₁₂

Molecular Mass

677.6546

Exact Mass

677.22207358

Charge

InChI

InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m1/s1

InChIKey

JTJBRKLISQICDU-XMMPIXPASA-N

Canonic Smiles

C=CCOC(=O)N[C@@H](C(=O)NCCCCOc1cccc(c1C(=O)OC)O)Cc1ccc(cc1)N(c1ccccc1C(=O)O)C(=O)C(=O)O

Isomeric Smiles

COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@@H](Cc1ccc(cc1)N(C(=O)C(=O)O)c1ccccc1C(=O)O)NC(=O)OCC=C

Calculated Properties

JChem

Acid pKa

2.3121297

H Acceptors

H Donor

LogD (pH = 5.5)

-0.4334788

LogD (pH = 7.4)

-2.2972705

Log P

4.611932

Molar Refractivity

172.9413

Polarizability

66.23314

Polar Surface Area

218.1

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

3.07

LOG S

-5.45

Solubility (Water)

2.40e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

compound 6

Synonyms

Compound 6N-(Allyloxycarbonyl)-4-[N-(Carboxy-Formyl)-2-(Benzoic Acid)-Amino]-L-Phenylalaninyl-Amino-Butyloxy-(6-Hydroxy-Benzoic Acid Methyl Ester)

IUPAC name

2-(1-carboxy-N-{4-[(2R)-2-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}carbamoyl)-2-{[(prop-2-en-1-yloxy)carbonyl]amino}ethyl]phenyl}formamido)benzoic acid

Names and Identifiers

Registration numbers

PubChem CID

46936885

PubChem SID

16096714946506877

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available