3359-0225 Screening compound: 2-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]-4-(methylsulfanyl)-N~1~-(4-nitrophenyl)butanamide

3359-0225 Screening compound: 2-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]-4-(methylsulfanyl)-N~1~-(4-nitrophenyl)butanamide
3359-0225 Screening compound: 2-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]-4-(methylsulfanyl)-N~1~-(4-nitrophenyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3359-0225
2-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]-4-(methylsulfanyl)-N~1~-(4-nitrophenyl)butanamide

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

3359-0225

Molecular Formula

C29H25N3O5S (C29 H25 N3 O5 S)

Compound Name

2-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]-4-(methylsulfanyl)-N~1~-(4-nitrophenyl)butanamide

IUPAC name

2-{1618-dioxo-17-azapentacyclo[6.6.5.0^{27}.0^{914}.0^{1519}]nonadeca-2469(14)1012-hexaen-17-yl}-4-(methylsulfanyl)-N-(4-nitrophenyl)butanamide

SMILES

CSCCC(C(Nc(cc1)ccc1[N+]([O-])=O)=O)N(C(C(C1C2c3c4cccc3)C4c3c2cccc3)=O)C1=O

InChI

InChI=1S/C29H25N3O5S/c1-38-15-14-22(27(33)30-16-10-12-17(13-11-16)32(36)37)31-28(34)25-23-18-6-2-3-7-19(18)24(26(25)29(31)35)21-9-5-4-8-20(21)23/h2-13,22-26H,14-15H2,1H3,(H,30,33)

InChI Key

IYOPCPHPSUPNQU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02028507

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

527.6

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.044

Distribution Coefficient, logD

4.037

Water Solubility, LogSw

-4.31

Polar Surface Area

84.731

Acid Dissociation Constant (pKa)

9.21

Base Dissociation Constant (pKb)

-1.56

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

27.60

References: we are preparing a list of scientific research reports with 3359-0225 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3359-0225?
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What is the minimum amount of 3359-0225 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3359-0225
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3359-0225
  • 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 3359-0225 available by request