5-{4-[5-(1-{2-[(2R)-2-carbamimidamido-4-methylpentanamido]acetyl}piperidin-4-yl)-1-methyl-1H-pyrazol-3-yl]-2,3-dichlorophenoxymethyl}furan-2-carboxylic acid|5-{4-[5-(1-{2-[(2R)-2-carbamimidamido-4-m...

General Information

Structure

Molecular Formula

C₃₀H₃₇Cl₂N₇O₆

Molecular Mass

662.56408

Exact Mass

661.2182373

Charge

InChI

InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1

InChIKey

VNZHOIDQBPFEJU-OAQYLSRUSA-N

Canonic Smiles

CC(C[C@H](C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1ccc(o1)C(=O)O)NC(=N)N)C

Isomeric Smiles

CC(C)C[C@@H](NC(=N)N)C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)c1ccc(OCc2ccc(o2)C(=O)O)c(Cl)c1Cl

Calculated Properties

JChem

Acid pKa

3.127201

H Acceptors

H Donor

LogD (pH = 5.5)

1.2171862

LogD (pH = 7.4)

1.2186563

Log P

1.2186551

Molar Refractivity

189.9223

Polarizability

65.5592

Polar Surface Area

188.8

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

3.38

LOG S

-3.96

Solubility (Water)

7.18e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

5-{4-[5-(1-{2-[(2R)-2-carbamimidamido-4-methylpentanamido]acetyl}piperidin-4-yl)-1-methylpyrazol-3-yl]-2,3-dichlorophenoxymethyl}furan-2-carboxylic acid

Synonyms

5-[2,3-Dichloro-4-(5-{1-[2-(2-Guanidino-4-Methyl-Pentanoylamino)-Acetyl]-Piperidin-4-Yl}-1-Methyl-1h-Pyrazol-3-Yl)-Phenoxymethyl]-Furan-2-Carboxylic Acid

IUPAC name

5-{4-[5-(1-{2-[(2R)-2-carbamimidamido-4-methylpentanamido]acetyl}piperidin-4-yl)-1-methyl-1H-pyrazol-3-yl]-2,3-dichlorophenoxymethyl}furan-2-carboxylic acid

Names and Identifiers

Registration numbers

PubChem SID

46505835160965762

PubChem CID

5288251

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available