V003-0772 Screening compound: ethyl 2-{[3-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino}acetate

V003-0772 Screening compound: ethyl 2-{[3-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino}acetate
V003-0772 Screening compound: ethyl 2-{[3-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-0772
ethyl 2-{[3-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino}acetate

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

V003-0772

Molecular Formula

C28H33N5O7 (C28 H33 N5 O7)

Compound Name

ethyl 2-{[3-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino}acetate

IUPAC name

ethyl 2-{[3-({[(2H-13-benzodioxol-5-yl)methyl]carbamoyl}methyl)-4-oxo-1-phenyl-138-triazaspiro[4.5]decane-8-carbonyl]amino}acetate

SMILES

CCOC(CNC(N(CC1)CCC1(C(N(CC(NCc(cc1)cc2c1OCO2)=O)C1)=O)N1c1ccccc1)=O)=O

InChI

InChI=1S/C28H33N5O7/c1-2-38-25(35)16-30-27(37)31-12-10-28(11-13-31)26(36)32(18-33(28)21-6-4-3-5-7-21)17-24(34)29-15-20-8-9-22-23(14-20)40-19-39-22/h3-9,14H,2,10-13,15-19H2,1H3,(H,29,34)(H,30,37)

InChI Key

BXQDPVNHULBNPT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19730907

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.6

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

2.171

Distribution Coefficient, logD

2.171

Water Solubility, LogSw

-2.84

Polar Surface Area

109.064

Acid Dissociation Constant (pKa)

14.54

Base Dissociation Constant (pKb)

5.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

V003-0772 in Drug Discovery

Included in Screening Libraries

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

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with V003-0772 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-0772?
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What is the minimum amount of V003-0772 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-0772
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-0772
  • 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 V003-0772 available by request