[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate

C18H20N4O7S — CID 2481791

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)c2cccn2C)cc1
InChIInChI=1S/C18H20N4O7S/c1-12(23)20-13-5-7-14(8-6-13)30(27,28)19-10-17(25)29-11-16(24)21-18(26)15-4-3-9-22(15)2/h3-9,19H,10-11H2,1-2H3,(H,20,23)(H,21,24,26)
InChIKeyDRKDSRUAKICHHH-UHFFFAOYSA-N
MW436.45 g/mol
LogP-0.24
Rot. Bonds8

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate (PubChem CID 2481791) has the molecular formula C18H20N4O7S and a molecular weight of 436.45 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
PubChem CID2481791
Molecular FormulaC18H20N4O7S
Molecular Weight436.45 g/mol
Exact Mass436.11
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)c2cccn2C)cc1
InChIInChI=1S/C18H20N4O7S/c1-12(23)20-13-5-7-14(8-6-13)30(27,28)19-10-17(25)29-11-16(24)21-18(26)15-4-3-9-22(15)2/h3-9,19H,10-11H2,1-2H3,(H,20,23)(H,21,24,26)
InChIKeyDRKDSRUAKICHHH-UHFFFAOYSA-N
XLogP-0.24
TPSA152.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate (CID 2481791) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)c2cccn2C)cc1.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
The InChIKey is DRKDSRUAKICHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O7S/c1-12(23)20-13-5-7-14(8-6-13)30(27,28)19-10-17(25)29-11-16(24)21-18(26)15-4-3-9-22(15)2/h3-9,19H,10-11H2,1-2H3,(H,20,23)(H,21,24,26).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate has a molecular weight of 436.45 g/mol, XLogP of -0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate is sourced from PubChem (CID 2481791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).