N-[3-(dimethylamino)propyl]-2-[4-(4-formamido-1-methyl-1H-pyrrole-2-amido)-1-methyl-1H-pyrrole-2-amido]-5-(propan-2-yl)-1,3-thiazole-4-carboxamide|N-[3-(dimethylamino)propyl]-2-[4-(4-formamido-1-met...

General Information

Structure

Molecular Formula

C₂₅H₃₄N₈O₄S

Molecular Mass

542.65366

Exact Mass

542.24237261

Charge

InChI

InChI=1S/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)

InChIKey

VDYCDKRATGWFDA-UHFFFAOYSA-N

Canonic Smiles

O=CNc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1nc(c(s1)C(C)C)C(=O)NCCCN(C)C

Isomeric Smiles

CC(C)c1c(nc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)s1)C(=O)NCCCN(C)C

Calculated Properties

JChem

Acid pKa

10.115993

H Acceptors

H Donor

LogD (pH = 5.5)

-1.2709335

LogD (pH = 7.4)

0.16032945

Log P

1.7148963

Molar Refractivity

151.7847

Polarizability

54.454624

Polar Surface Area

142.39

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

2.41

LOG S

-3.8

Solubility (Water)

8.60e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

N-[3-(dimethylamino)propyl]-2-[4-(4-formamido-1-methyl-1H-pyrrole-2-amido)-1-methyl-1H-pyrrole-2-amido]-5-(propan-2-yl)-1,3-thiazole-4-carboxamide

IUPAC Traditional name

N-[3-(dimethylamino)propyl]-2-[4-(4-formamido-1-methylpyrrole-2-amido)-1-methylpyrrole-2-amido]-5-isopropyl-1,3-thiazole-4-carboxamide

Synonyms

N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide

Names and Identifiers

Registration numbers

PubChem CID

448379

PubChem SID

46505307160965496

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available