[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

C20H25N3O6S — CID 2998305

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)cc1
InChIInChI=1S/C20H25N3O6S/c1-13(2)18(22-30(27,28)15-9-7-14(3)8-10-15)20(26)29-12-17(24)21-19(25)16-6-5-11-23(16)4/h5-11,13,18,22H,12H2,1-4H3,(H,21,24,25)
InChIKeyIHKBPSSXBCVPGK-UHFFFAOYSA-N
MW435.50 g/mol
LogP1.14
Rot. Bonds8

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 2998305) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID2998305
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)cc1
InChIInChI=1S/C20H25N3O6S/c1-13(2)18(22-30(27,28)15-9-7-14(3)8-10-15)20(26)29-12-17(24)21-19(25)16-6-5-11-23(16)4/h5-11,13,18,22H,12H2,1-4H3,(H,21,24,25)
InChIKeyIHKBPSSXBCVPGK-UHFFFAOYSA-N
XLogP1.14
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 2998305) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NC(=O)c2cccn2C)C(C)C)cc1.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is IHKBPSSXBCVPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-13(2)18(22-30(27,28)15-9-7-14(3)8-10-15)20(26)29-12-17(24)21-19(25)16-6-5-11-23(16)4/h5-11,13,18,22H,12H2,1-4H3,(H,21,24,25).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 435.50 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 2998305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).