[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium

C23H30N3OS+ — CID 8996722

IUPAC[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium
SMILESCC[C@H](C)c1ccc([C@@H]([NH2+]CC(=O)NC2(C#N)CCCC2)c2cccs2)cc1
InChIInChI=1S/C23H29N3OS/c1-3-17(2)18-8-10-19(11-9-18)22(20-7-6-14-28-20)25-15-21(27)26-23(16-24)12-4-5-13-23/h6-11,14,17,22,25H,3-5,12-13,15H2,1-2H3,(H,26,27)/p+1/t17-,22+/m0/s1
InChIKeyRMILRZYQVMHVEN-HTAPYJJXSA-O
MW396.58 g/mol
LogP3.87
Rot. Bonds8

About [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium

[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium (PubChem CID 8996722) has the molecular formula C23H30N3OS+ and a molecular weight of 396.58 g/mol. Its IUPAC name is [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium
PubChem CID8996722
Molecular FormulaC23H30N3OS+
Molecular Weight396.58 g/mol
Exact Mass396.21
IUPAC Name[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium
SMILESCC[C@H](C)c1ccc([C@@H]([NH2+]CC(=O)NC2(C#N)CCCC2)c2cccs2)cc1
InChIInChI=1S/C23H29N3OS/c1-3-17(2)18-8-10-19(11-9-18)22(20-7-6-14-28-20)25-15-21(27)26-23(16-24)12-4-5-13-23/h6-11,14,17,22,25H,3-5,12-13,15H2,1-2H3,(H,26,27)/p+1/t17-,22+/m0/s1
InChIKeyRMILRZYQVMHVEN-HTAPYJJXSA-O
XLogP3.87
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium
CID 8996595
N-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide
CID 9126261
[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8996903
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium
CID 9126315
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998302
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769233
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[(2S)-1-amino-1-oxopropan-2-yl]-[(R)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]azanium
CID 8996708
[2-(methoxycarbonylamino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868231
[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]azanium
CID 8996686
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869195
[2-(methylcarbamoylamino)-2-oxoethyl]-[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium
CID 9126198

Frequently Asked Questions

What is the IUPAC name of [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium?
The IUPAC name of [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium (CID 8996722) is [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium?
The canonical SMILES for [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium is CC[C@H](C)c1ccc([C@@H]([NH2+]CC(=O)NC2(C#N)CCCC2)c2cccs2)cc1.
What is the InChIKey of [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium?
The InChIKey is RMILRZYQVMHVEN-HTAPYJJXSA-O. The full InChI is InChI=1S/C23H29N3OS/c1-3-17(2)18-8-10-19(11-9-18)22(20-7-6-14-28-20)25-15-21(27)26-23(16-24)12-4-5-13-23/h6-11,14,17,22,25H,3-5,12-13,15H2,1-2H3,(H,26,27)/p+1/t17-,22+/m0/s1.
What are the key properties of [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium?
[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium has a molecular weight of 396.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8996722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).