FAM-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-FMK|1-fluoromethyl 4-methyl (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-ylformamido}-4-methoxy-4-oxobutanamido]-5-meth...

General Information

Structure

Molecular Formula

C₄₃H₄₅FN₄O₁₇

Molecular Mass

908.8324032

Exact Mass

908.27637422

Charge

InChI

InChI=1S/C43H45FN4O17/c1-20(2)36(40(57)47-30(18-35(53)62-5)42(59)63-19-44)48-38(55)28(12-13-33(51)60-3)45-39(56)29(17-34(52)61-4)46-37(54)21-6-9-25-24(14-21)41(58)65-43(25)26-10-7-22(49)15-31(26)64-32-16-23(50)8-11-27(32)43/h6-11,14-16,20,28-30,36,49-50H,12-13,17-19H2,1-5H3,(H,45,56)(H,46,54)(H,47,57)(H,48,55)/t28-,29-,30-,36-/m0/s1

InChIKey

ZTQHFLGLJUOJCR-MRLKSMNNSA-N

Canonic Smiles

FCOC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O)CC(=O)OC)CCC(=O)OC)CC(=O)OC

Isomeric Smiles

COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)c1cc2c(cc1)C1(OC2=O)c2c(cc(O)cc2)Oc2c1ccc(c2)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)OC)C(=O)OCF

Calculated Properties

JChem

Acid pKa

8.717033

H Acceptors

H Donor

LogD (pH = 5.5)

1.4062147

LogD (pH = 7.4)

1.385935

Log P

1.4064765

Molar Refractivity

218.32

Polarizability

84.62717

Polar Surface Area

297.59

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

FAM-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-FMKFAM-D(OMe)E(OMe)VD(OMe)-FMKFAM-Asp(OMe)-Glu(OMe)-Val-Asp(OMe)-Fluoromethylketone

IUPAC Traditional name

1-fluoromethyl 4-methyl (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-ylformamido}-4-methoxy-4-oxobutanamido]-5-methoxy-5-oxopentanamido]-3-methylbutanamido]butanedioate

IUPAC name

1-fluoromethyl 4-methyl (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-ylformamido}-4-methoxy-4-oxobutanamido]-5-methoxy-5-oxopentanamido]-3-methylbutanamido]butanedioate

Names and Identifiers

Registration numbers

PubChem CID

25108696

PubChem SID

162105512

Registration numbers

Properties

Safety Information

MSDS Link

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Product Information