8005-8581 Screening compound: methyl 11-(3-{[amino(imino)methyl]amino}propyl)-14-{4-[(tert-butoxycarbonyl)amino]butyl}-17-{5-[(tert-butoxycarbonyl)amino]pentyl}-5-(1H-indol-3-ylmethyl)-8-isobutyl-20-isopropyl-3,6,9,12,15,18-hexaoxo-1-phenyl-2-oxa-4,7,10,13,16,19-hexaazahenico

Chemical Structure Depiction of ChemDiv screening compound 8005-8581
methyl 11-(3-{[amino(imino)methyl]amino}propyl)-14-{4-[(tert-butoxycarbonyl)amino]butyl}-17-{5-[(tert-butoxycarbonyl)amino]pentyl}-5-(1H-indol-3-ylmethyl)-8-isobutyl-20-isopropyl-3,6,9,12,15,18-hexaoxo-1-phenyl-2-oxa-4,7,10,13,16,19-hexaazahenico

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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8005-8581

Molecular Formula

C₆₀H₉₄N₁₂O₁₃ (C60 H94 N12 O13)

Compound Name

methyl 11-(3-{[amino(imino)methyl]amino}propyl)-14-{4-[(tert-butoxycarbonyl)amino]butyl}-17-{5-[(tert-butoxycarbonyl)amino]pentyl}-5-(1H-indol-3-ylmethyl)-8-isobutyl-20-isopropyl-3,6,9,12,15,18-hexaoxo-1-phenyl-2-oxa-4,7,10,13,16,19-hexaazahenico

IUPAC name

methyl 2-[2-(2-{2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanamido)-4-methylpentanamido]-5-carbamimidamidopentanamido}-6-{[(tert-butoxy)carbonyl]amino}hexanamido)-7-{[(tert-butoxy)carbonyl]amino}heptanamido]-3-methylbutanoate

SMILES

CC(C)CC(C(NC(CCCNC(N)=N)C(NC(CCCCNC(OC(C)(C)C)=O)C(NC(CCCCCNC(OC(C)(C)C)=O)C(NC(C(C)C)C(OC)=O)=O)=O)=O)=O)NC(C(Cc1c[nH]c2c1cccc2)NC(OCc1ccccc1)=O)=O

InChI

InChI=1S/C60H94N12O13/c1-37(2)33-46(70-53(77)47(34-40-35-66-42-26-18-17-25-41(40)42)71-58(81)83-36-39-23-14-12-15-24-39)52(76)69-45(29-22-32-63-55(61)62)50(74)67-43(28-19-21-31-65-57(80)85-60(8,9)10)49(73)68-44(51(75)72-48(38(3)4)54(78)82-11)27-16-13-20-30-64-56(79)84-59(5,6)7/h12,14-15,17-18,23-26,35,37-38,43-48,66H,13,16,19-22,27-34,36H2,1-11H3,(H,64,79)(H,65,80)(H,67,74)(H,68,73)(H,69,76)(H,70,77)(H,71,81)(H,72,75)(H4,61,62,63)

InChI Key

ZGYRJKWETDAOSS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00468986

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

1191.48

Hydrogen Bond Acceptors Count

23.00

Hydrogen Bond Donors Count

13.00

Rotatable Bond Count

49.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

8.100

Distribution Coefficient, logD

2.992

Water Solubility, LogSw

-5.96

Polar Surface Area

298.516

Acid Dissociation Constant (pK_a)

12.47

Base Dissociation Constant (pK_b)

12.51

Number of Chiral Centers

6.00

Percent sp³ carbon bonding

60.00

References: we are preparing a list of scientific research reports with 8005-8581 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-8581?
Check Price and Availability of 8005-8581, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.

What is the minimum amount of 8005-8581 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for 8005-8581
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for 8005-8581

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 8005-8581 available by request