1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide

C32H42N4O6S — CID 58393307

IUPAC1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)N(C)Cc3ccc(CN4CCC(C(=O)N(C)C)C4)cc3)co2)c(C)c1
InChIInChI=1S/C32H42N4O6S/c1-22-14-28(41-7)15-23(2)30(22)43(39,40)35(6)20-29-16-27(21-42-29)32(38)34(5)17-24-8-10-25(11-9-24)18-36-13-12-26(19-36)31(37)33(3)4/h8-11,14-16,21,26H,12-13,17-20H2,1-7H3
InChIKeyBPWBZOJHKCIULN-UHFFFAOYSA-N
MW610.78 g/mol
LogP3.91
Rot. Bonds11

About 1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide

1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide (PubChem CID 58393307) has the molecular formula C32H42N4O6S and a molecular weight of 610.78 g/mol. Its IUPAC name is 1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide
PubChem CID58393307
Molecular FormulaC32H42N4O6S
Molecular Weight610.78 g/mol
Exact Mass610.28
IUPAC Name1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)N(C)Cc3ccc(CN4CCC(C(=O)N(C)C)C4)cc3)co2)c(C)c1
InChIInChI=1S/C32H42N4O6S/c1-22-14-28(41-7)15-23(2)30(22)43(39,40)35(6)20-29-16-27(21-42-29)32(38)34(5)17-24-8-10-25(11-9-24)18-36-13-12-26(19-36)31(37)33(3)4/h8-11,14-16,21,26H,12-13,17-20H2,1-7H3
InChIKeyBPWBZOJHKCIULN-UHFFFAOYSA-N
XLogP3.91
TPSA103.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.78
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide (CID 58393307) is 1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide is COc1cc(C)c(S(=O)(=O)N(C)Cc2cc(C(=O)N(C)Cc3ccc(CN4CCC(C(=O)N(C)C)C4)cc3)co2)c(C)c1.
What is the InChIKey of 1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide?
The InChIKey is BPWBZOJHKCIULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O6S/c1-22-14-28(41-7)15-23(2)30(22)43(39,40)35(6)20-29-16-27(21-42-29)32(38)34(5)17-24-8-10-25(11-9-24)18-36-13-12-26(19-36)31(37)33(3)4/h8-11,14-16,21,26H,12-13,17-20H2,1-7H3.
What are the key properties of 1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide?
1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide has a molecular weight of 610.78 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[[5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]furan-3-carbonyl]-methylamino]methyl]phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 58393307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).