[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate

C25H29N3O4S2 — CID 42587235

IUPAC[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCC[C@@H](OC(=O)[C@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C25H29N3O4S2/c1-3-20(23(30)28-24-18(15-26)17-11-7-8-12-21(17)34-24)32-25(31)19(13-14-33-2)27-22(29)16-9-5-4-6-10-16/h4-6,9-10,19-20H,3,7-8,11-14H2,1-2H3,(H,27,29)(H,28,30)/t19-,20+/m0/s1
InChIKeyOEVAXQLYFUYSEB-VQTJNVASSA-N
MW499.66 g/mol
LogP4.31
Rot. Bonds10

About [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate

[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 42587235) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID42587235
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Name[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
SMILESCC[C@@H](OC(=O)[C@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C25H29N3O4S2/c1-3-20(23(30)28-24-18(15-26)17-11-7-8-12-21(17)34-24)32-25(31)19(13-14-33-2)27-22(29)16-9-5-4-6-10-16/h4-6,9-10,19-20H,3,7-8,11-14H2,1-2H3,(H,27,29)(H,28,30)/t19-,20+/m0/s1
InChIKeyOEVAXQLYFUYSEB-VQTJNVASSA-N
XLogP4.31
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 1251934
[(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate
CID 1186333
[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 41235844
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7323598
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191159
N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 3142690
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219318
2-amino-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pentanamide
CID 61260035
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 71300013

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate (CID 42587235) is [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate is CC[C@@H](OC(=O)[C@H](CCSC)NC(=O)c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is OEVAXQLYFUYSEB-VQTJNVASSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-3-20(23(30)28-24-18(15-26)17-11-7-8-12-21(17)34-24)32-25(31)19(13-14-33-2)27-22(29)16-9-5-4-6-10-16/h4-6,9-10,19-20H,3,7-8,11-14H2,1-2H3,(H,27,29)(H,28,30)/t19-,20+/m0/s1.
What are the key properties of [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate?
[(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 499.66 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 42587235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).