2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid

C20H25Cl2N5O6S — CID 11995989

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIInChI=1S/C20H25Cl2N5O6S/c1-9-12(21)13(22)14(24-9)18(29)25-10-4-6-27(8-11(10)33-3)20-26-15(16(34-20)19(30)31)17(28)23-5-7-32-2/h10-11,24H,4-8H2,1-3H3,(H,23,28)(H,25,29)(H,30,31)/t10-,11+/m1/s1
InChIKeyFMUMTVLUVKJXRB-MNOVXSKESA-N
MW534.42 g/mol
LogP2.18
Rot. Bonds9

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 11995989) has the molecular formula C20H25Cl2N5O6S and a molecular weight of 534.42 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
PubChem CID11995989
Molecular FormulaC20H25Cl2N5O6S
Molecular Weight534.42 g/mol
Exact Mass533.09
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O
InChIInChI=1S/C20H25Cl2N5O6S/c1-9-12(21)13(22)14(24-9)18(29)25-10-4-6-27(8-11(10)33-3)20-26-15(16(34-20)19(30)31)17(28)23-5-7-32-2/h10-11,24H,4-8H2,1-3H3,(H,23,28)(H,25,29)(H,30,31)/t10-,11+/m1/s1
InChIKeyFMUMTVLUVKJXRB-MNOVXSKESA-N
XLogP2.18
TPSA145.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.42
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid (CID 11995989) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid is COCCNC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O.
What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is FMUMTVLUVKJXRB-MNOVXSKESA-N. The full InChI is InChI=1S/C20H25Cl2N5O6S/c1-9-12(21)13(22)14(24-9)18(29)25-10-4-6-27(8-11(10)33-3)20-26-15(16(34-20)19(30)31)17(28)23-5-7-32-2/h10-11,24H,4-8H2,1-3H3,(H,23,28)(H,25,29)(H,30,31)/t10-,11+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 534.42 g/mol, XLogP of 2.18, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 11995989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).