[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate

C23H27Cl2N3O7S — CID 98406491

IUPAC[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
SMILESCOc1cc(C(=O)N[C@H](CCSC)C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc(OC)c1OC
InChIInChI=1S/C23H27Cl2N3O7S/c1-12-14(24)10-15(25)21(26-12)28-19(29)11-35-23(31)16(6-7-36-5)27-22(30)13-8-17(32-2)20(34-4)18(9-13)33-3/h8-10,16H,6-7,11H2,1-5H3,(H,27,30)(H,26,28,29)/t16-/m1/s1
InChIKeyKKAIRYHLMQIALZ-MRXNPFEDSA-N
MW560.46 g/mol
LogP3.76
Rot. Bonds12

About [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate (PubChem CID 98406491) has the molecular formula C23H27Cl2N3O7S and a molecular weight of 560.46 g/mol. Its IUPAC name is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
PubChem CID98406491
Molecular FormulaC23H27Cl2N3O7S
Molecular Weight560.46 g/mol
Exact Mass559.09
IUPAC Name[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
SMILESCOc1cc(C(=O)N[C@H](CCSC)C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc(OC)c1OC
InChIInChI=1S/C23H27Cl2N3O7S/c1-12-14(24)10-15(25)21(26-12)28-19(29)11-35-23(31)16(6-7-36-5)27-22(30)13-8-17(32-2)20(34-4)18(9-13)33-3/h8-10,16H,6-7,11H2,1-5H3,(H,27,30)(H,26,28,29)/t16-/m1/s1
InChIKeyKKAIRYHLMQIALZ-MRXNPFEDSA-N
XLogP3.76
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
CID 4642050
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
CID 98394128
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
CID 98399771
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2097452
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2468900
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamidopropanoate
CID 2468903
[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3671251
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 42899408
[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7028412
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939761
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 98419551

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate?
The IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate (CID 98406491) is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate.
What is the SMILES notation for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate?
The canonical SMILES for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate is COc1cc(C(=O)N[C@H](CCSC)C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cc(OC)c1OC.
What is the InChIKey of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate?
The InChIKey is KKAIRYHLMQIALZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27Cl2N3O7S/c1-12-14(24)10-15(25)21(26-12)28-19(29)11-35-23(31)16(6-7-36-5)27-22(30)13-8-17(32-2)20(34-4)18(9-13)33-3/h8-10,16H,6-7,11H2,1-5H3,(H,27,30)(H,26,28,29)/t16-/m1/s1.
What are the key properties of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate?
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate has a molecular weight of 560.46 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate is sourced from PubChem (CID 98406491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).