C722-1014 Screening compound: ethyl 1-benzyl-4-[(1-methoxypropan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C722-1014 Screening compound: ethyl 1-benzyl-4-[(1-methoxypropan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
C722-1014 Screening compound: ethyl 1-benzyl-4-[(1-methoxypropan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C722-1014
ethyl 1-benzyl-4-[(1-methoxypropan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C722-1014

Molecular Formula

C21H28N2O4 (C21 H28 N2 O4)

Compound Name

ethyl 1-benzyl-4-[(1-methoxypropan-2-yl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

IUPAC name

ethyl 1-benzyl-4-[(1-methoxypropan-2-yl)carbamoyl]-35-dimethyl-1H-pyrrole-2-carboxylate

SMILES

CCOC(c1c(C)c(C(NC(C)COC)=O)c(C)n1Cc1ccccc1)=O

InChI

InChI=1S/C21H28N2O4/c1-6-27-21(25)19-15(3)18(20(24)22-14(2)13-26-5)16(4)23(19)12-17-10-8-7-9-11-17/h7-11,14H,6,12-13H2,1-5H3,(H,22,24)/t14-/m0/s1

InChI Key

LWTXCVZTBWRABY-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD05714288

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.814

Distribution Coefficient, logD

2.814

Water Solubility, LogSw

-3.14

Polar Surface Area

54.269

Acid Dissociation Constant (pKa)

13.03

Base Dissociation Constant (pKb)

-2.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

C722-1014 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C722-1014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C722-1014?
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What is the minimum amount of C722-1014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C722-1014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C722-1014
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C722-1014 available by request