N118-0117 Screening compound: methyl 2-({[(1-{[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4-piperidyl)amino]carbonyl}amino)acetate

N118-0117 Screening compound: methyl 2-({[(1-{[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4-piperidyl)amino]carbonyl}amino)acetate
N118-0117 Screening compound: methyl 2-({[(1-{[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4-piperidyl)amino]carbonyl}amino)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound N118-0117
methyl 2-({[(1-{[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4-piperidyl)amino]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

N118-0117

Molecular Formula

C21H33N5O5 (C21 H33 N5 O5)

Compound Name

methyl 2-({[(1-{[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4-piperidyl)amino]carbonyl}amino)acetate

IUPAC name

methyl 2-[({1-[(1R2R9S)-6-oxo-711-diazatricyclo[7.3.1.0^{27}]tridecane-11-carbonyl]piperidin-4-yl}carbamoyl)amino]acetate

SMILES

COC(CNC(NC(CC1)CCN1C(N(C[C@@H](C1)C2)C[C@@H]1[C@@H](CCC1)N2C1=O)=O)=O)=O

InChI

InChI=1S/C21H33N5O5/c1-31-19(28)10-22-20(29)23-16-5-7-24(8-6-16)21(30)25-11-14-9-15(13-25)17-3-2-4-18(27)26(17)12-14/h14-17H,2-13H2,1H3,(H2,22,23,29)/t14-,15+,17+/m0/s1

InChI Key

CWLUJWQEEQJEOJ-ZMSDIMECSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

-0.066

Distribution Coefficient, logD

-0.066

Water Solubility, LogSw

-0.91

Polar Surface Area

90.257

Acid Dissociation Constant (pKa)

15.54

Base Dissociation Constant (pKb)

2.75

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

80.95

N118-0117 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with N118-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N118-0117?
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What is the minimum amount of N118-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N118-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N118-0117
  • 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 N118-0117 available by request