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SID 26681509

CAT: 0127-BUP04610-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04610-03Size:10 mg
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CAS Number
958772-66-2
Purity
=98%
Smiles
CCc1ccccc1NC(=O)CSC(=O)NNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C

Chemical Information

tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

SID 26681509 is a carbohydrazide that is L-tryptophan in which the amino and carboxy groups are substituted by tert-butoxycarbonyl and 2-({[2-(2-ethylanilino)-2-oxoethyl]sulfanyl}carbonyl)hydrazinyl groups, respectively. It is a potent and reversible inhibitor of human cathepsin L (IC50 = 56 nM). It has a role as an antiplasmodial drug and a cathepsin L (EC 3.4.22.15) inhibitor. It is a secondary carboxamide, a tert-butyl ester, a carbohydrazide, a L-tryptophan derivative and a thioester.

CAS Number958772-66-2
PubChem CID16725315
IUPAC Nametert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
Molecular FormulaC27H33N5O5S
Molecular Weight539.6
XLogP4.5
Topological Polar Surface Area167
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count38
Formal Charge0
Complexity835
SMILES
CCC1=CC=CC=C1NC(=O)CSC(=O)NNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OC(C)(C)C
InChI
InChI=1S/C27H33N5O5S/c1-5-17-10-6-8-12-20(17)29-23(33)16-38-26(36)32-31-24(34)22(30-25(35)37-27(2,3)4)14-18-15-28-21-13-9-7-11-19(18)21/h6-13,15,22,28H,5,14,16H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)/t22-/m0/s1
InChIKey
OTIWAYTTYNFEKL-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CAS: 958772-66-2
CID: 16725315
Formula: C27H33N5O5S
MW: 539.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.6
XLogP34.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass539.22024034
Monoisotopic Mass539.22024034
Topological Polar Surface Area167 Ų
Heavy Atom Count38
Formal Charge0
Complexity835
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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