N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide

C26H27Cl2N3O6S — CID 54704662

IUPACN-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCCC(=O)NS(=O)(=O)C2(c3ccccc3)CC2)C1
InChIInChI=1S/C26H27Cl2N3O6S/c1-30(15-17-9-10-20(27)21(28)14-17)24(34)19-16-31(25(35)23(19)33)13-5-8-22(32)29-38(36,37)26(11-12-26)18-6-3-2-4-7-18/h2-4,6-7,9-10,14,33H,5,8,11-13,15-16H2,1H3,(H,29,32)
InChIKeySPTDDJXGKGSOSN-UHFFFAOYSA-N
MW580.49 g/mol
LogP3.52
Rot. Bonds10

About N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide (PubChem CID 54704662) has the molecular formula C26H27Cl2N3O6S and a molecular weight of 580.49 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide
PubChem CID54704662
Molecular FormulaC26H27Cl2N3O6S
Molecular Weight580.49 g/mol
Exact Mass579.10
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCCC(=O)NS(=O)(=O)C2(c3ccccc3)CC2)C1
InChIInChI=1S/C26H27Cl2N3O6S/c1-30(15-17-9-10-20(27)21(28)14-17)24(34)19-16-31(25(35)23(19)33)13-5-8-22(32)29-38(36,37)26(11-12-26)18-6-3-2-4-7-18/h2-4,6-7,9-10,14,33H,5,8,11-13,15-16H2,1H3,(H,29,32)
InChIKeySPTDDJXGKGSOSN-UHFFFAOYSA-N
XLogP3.52
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide (CID 54704662) is N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCCC(=O)NS(=O)(=O)C2(c3ccccc3)CC2)C1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide?
The InChIKey is SPTDDJXGKGSOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O6S/c1-30(15-17-9-10-20(27)21(28)14-17)24(34)19-16-31(25(35)23(19)33)13-5-8-22(32)29-38(36,37)26(11-12-26)18-6-3-2-4-7-18/h2-4,6-7,9-10,14,33H,5,8,11-13,15-16H2,1H3,(H,29,32).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide has a molecular weight of 580.49 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 54704662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).