ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

C19H28N3O4S+ — CID 9444766

IUPACethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)C1
InChIInChI=1S/C19H27N3O4S/c1-3-26-19(25)12-6-5-9-22(10-12)11(2)17(24)21-18-15(16(20)23)13-7-4-8-14(13)27-18/h11-12H,3-10H2,1-2H3,(H2,20,23)(H,21,24)/p+1/t11-,12+/m0/s1
InChIKeyXSEPTGGKMVKJPW-NWDGAFQWSA-O
MW394.52 g/mol
LogP0.52
Rot. Bonds6

About ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (PubChem CID 9444766) has the molecular formula C19H28N3O4S+ and a molecular weight of 394.52 g/mol. Its IUPAC name is ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
PubChem CID9444766
Molecular FormulaC19H28N3O4S+
Molecular Weight394.52 g/mol
Exact Mass394.18
IUPAC Nameethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)C1
InChIInChI=1S/C19H27N3O4S/c1-3-26-19(25)12-6-5-9-22(10-12)11(2)17(24)21-18-15(16(20)23)13-7-4-8-14(13)27-18/h11-12H,3-10H2,1-2H3,(H2,20,23)(H,21,24)/p+1/t11-,12+/m0/s1
InChIKeyXSEPTGGKMVKJPW-NWDGAFQWSA-O
XLogP0.52
TPSA102.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431210
2-[[(2S)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9249138
ethyl (3S)-1-[(2S)-1-anilino-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532046
2-[[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9431517
2-[[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9248432
ethyl (6S)-2-[[(2S)-2-(4-carbamoylpiperidin-1-ium-1-yl)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2369492
2-[[(2R)-2-pyrrolidin-1-ylpropanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9275032
[(2R)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8948042
2-[(2-bromo-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 43470534
ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2463960
ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532130
ethyl (6S)-6-methyl-2-[[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2367368

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate (CID 9444766) is ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)C1.
What is the InChIKey of ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
The InChIKey is XSEPTGGKMVKJPW-NWDGAFQWSA-O. The full InChI is InChI=1S/C19H27N3O4S/c1-3-26-19(25)12-6-5-9-22(10-12)11(2)17(24)21-18-15(16(20)23)13-7-4-8-14(13)27-18/h11-12H,3-10H2,1-2H3,(H2,20,23)(H,21,24)/p+1/t11-,12+/m0/s1.
What are the key properties of ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 9444766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).