tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate

C19H23N5O4S — CID 662616

IUPACtert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCC(N)=O)o1
InChIInChI=1S/C19H23N5O4S/c1-19(2,3)28-17(26)22-14(16-23-24-18(27-16)29-10-15(20)25)8-11-9-21-13-7-5-4-6-12(11)13/h4-7,9,14,21H,8,10H2,1-3H3,(H2,20,25)(H,22,26)/t14-/m0/s1
InChIKeyJGDUBWRGJJNJAR-AWEZNQCLSA-N
MW417.49 g/mol
LogP2.94
Rot. Bonds7

About tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate

tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 662616) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
PubChem CID662616
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Nametert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCC(N)=O)o1
InChIInChI=1S/C19H23N5O4S/c1-19(2,3)28-17(26)22-14(16-23-24-18(27-16)29-10-15(20)25)8-11-9-21-13-7-5-4-6-12(11)13/h4-7,9,14,21H,8,10H2,1-3H3,(H2,20,25)(H,22,26)/t14-/m0/s1
InChIKeyJGDUBWRGJJNJAR-AWEZNQCLSA-N
XLogP2.94
TPSA136.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate with MolForge

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Related Compounds

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CID 83169
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CID 23276238
(S)-2-(1H-indol-3-yl)-1-(5-(methylthio)-1,3,4-oxadiazol-2-yl)ethanamine hydrochloride
CID 16187930
(S)-2-((5-(1-amino-2-(1H-indol-3-yl)ethyl)-1,3,4-oxadiazol-2-yl)thio)acetamide hydrochloride
CID 11957170
tert-butyl N-[(2S)-1-[2-[2-(2-ethylanilino)-2-oxoethyl]sulfanylcarbonylhydrazinyl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
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Cgs-35601
CID 11464980
L-Methionyl-L-tryptophan
CID 3080870
H-Pro-Gly-Leu-Trp-OH
CID 132451813
N-[(1,1-Dimethylethoxy)carbonyl]-L-tryptophan-2-[[[2-[(2-ethylphenyl)amino]-2-oxoethyl]thio]carbonyl]hydrazide
CID 73311672
tert-butyl N-[(1S)-1-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
CID 663256
[(S)-2-(1H-Indol-3-yl)-1-(5-isopropylsulfanyl-[1,3,4]oxadiazol-2-yl)-ethyl]-carbamic acid tert-butyl ester
CID 1992002

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate (CID 662616) is tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCC(N)=O)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate?
The InChIKey is JGDUBWRGJJNJAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-19(2,3)28-17(26)22-14(16-23-24-18(27-16)29-10-15(20)25)8-11-9-21-13-7-5-4-6-12(11)13/h4-7,9,14,21H,8,10H2,1-3H3,(H2,20,25)(H,22,26)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate?
tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 417.49 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 662616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).