ethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate

C20H26N4O5S — CID 167508976

IUPACethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CNC(=O)CC(=O)C2(NC(=O)CC3=N[C@@H](C)CC3)CC2)n1
InChIInChI=1S/C20H26N4O5S/c1-3-29-19(28)14-11-30-18(23-14)10-21-16(26)9-15(25)20(6-7-20)24-17(27)8-13-5-4-12(2)22-13/h11-12H,3-10H2,1-2H3,(H,21,26)(H,24,27)/t12-/m0/s1
InChIKeyFZGBAFNFOCSNDU-LBPRGKRZSA-N
MW434.52 g/mol
LogP1.56
Rot. Bonds10

About ethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 167508976) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is ethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID167508976
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Nameethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CNC(=O)CC(=O)C2(NC(=O)CC3=N[C@@H](C)CC3)CC2)n1
InChIInChI=1S/C20H26N4O5S/c1-3-29-19(28)14-11-30-18(23-14)10-21-16(26)9-15(25)20(6-7-20)24-17(27)8-13-5-4-12(2)22-13/h11-12H,3-10H2,1-2H3,(H,21,26)(H,24,27)/t12-/m0/s1
InChIKeyFZGBAFNFOCSNDU-LBPRGKRZSA-N
XLogP1.56
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

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ethyl 2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylate;dihydrochloride
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CID 19864880
ethyl 2-[[[(1'R,4S)-6,7-dimethylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 128974392
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
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ethyl 4-[2-[[3-[1-[[(2E)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]acetyl]-1,3-thiazole-2-carboxylate
CID 167508984
ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate
CID 110465416
methyl 2-[[(2-methoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 110460512
ethyl 2-[[3,5-bis[(4-ethoxycarbonyl-1,3-thiazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-1,3-thiazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate (CID 167508976) is ethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CNC(=O)CC(=O)C2(NC(=O)CC3=N[C@@H](C)CC3)CC2)n1.
What is the InChIKey of ethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is FZGBAFNFOCSNDU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-3-29-19(28)14-11-30-18(23-14)10-21-16(26)9-15(25)20(6-7-20)24-17(27)8-13-5-4-12(2)22-13/h11-12H,3-10H2,1-2H3,(H,21,26)(H,24,27)/t12-/m0/s1.
What are the key properties of ethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[3-[1-[[2-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]acetyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 167508976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).