ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate

C24H27N5O6S — CID 40648868

IUPACethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1CC
InChIInChI=1S/C24H27N5O6S/c1-4-14-8-6-7-9-15(14)29(24(33)21-18(25)19(22(26)31)28-36-21)20(16-11-10-13(3)35-16)23(32)27-12-17(30)34-5-2/h6-11,20H,4-5,12,25H2,1-3H3,(H2,26,31)(H,27,32)/t20-/m0/s1
InChIKeyRYXLEUUKYVLVCV-FQEVSTJZSA-N
MW513.58 g/mol
LogP2.36
Rot. Bonds10

About ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate

ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate (PubChem CID 40648868) has the molecular formula C24H27N5O6S and a molecular weight of 513.58 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate
PubChem CID40648868
Molecular FormulaC24H27N5O6S
Molecular Weight513.58 g/mol
Exact Mass513.17
IUPAC Nameethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1CC
InChIInChI=1S/C24H27N5O6S/c1-4-14-8-6-7-9-15(14)29(24(33)21-18(25)19(22(26)31)28-36-21)20(16-11-10-13(3)35-16)23(32)27-12-17(30)34-5-2/h6-11,20H,4-5,12,25H2,1-3H3,(H2,26,31)(H,27,32)/t20-/m0/s1
InChIKeyRYXLEUUKYVLVCV-FQEVSTJZSA-N
XLogP2.36
TPSA170.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate
CID 40624372
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 40648862
4-amino-5-N-[2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177316
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-fluoroanilino)-2-(4-methoxyphenyl)acetyl]amino]acetate
CID 3173375
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 40624317
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methylanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 3173359
4-amino-5-N-(2-methoxyphenyl)-5-N-[2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188978
4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 93473477
4-amino-5-N-(2-fluorophenyl)-5-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98096254
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2,3-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 3177626
4-amino-5-N-[2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177319
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methoxyanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177441

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate (CID 40648868) is ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate is CCOC(=O)CNC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1CC.
What is the InChIKey of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate?
The InChIKey is RYXLEUUKYVLVCV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N5O6S/c1-4-14-8-6-7-9-15(14)29(24(33)21-18(25)19(22(26)31)28-36-21)20(16-11-10-13(3)35-16)23(32)27-12-17(30)34-5-2/h6-11,20H,4-5,12,25H2,1-3H3,(H2,26,31)(H,27,32)/t20-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate?
ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate has a molecular weight of 513.58 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-ethylanilino)-2-(5-methylfuran-2-yl)acetyl]amino]acetate is sourced from PubChem (CID 40648868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).