3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide

C41H51FN4O5S — CID 21070198

IUPAC3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide
SMILESCOc1ccc2cc(S(=O)(=O)NC(CC(=O)NC(Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3cccc(F)c3)ccc2c1
InChIInChI=1S/C41H51FN4O5S/c1-27(2)45(5)41(48)39(21-30-13-15-31(16-14-30)26-46-28(3)9-7-10-29(46)4)43-40(47)25-38(34-11-8-12-35(42)22-34)44-52(49,50)37-20-18-32-23-36(51-6)19-17-33(32)24-37/h8,11-20,22-24,27-29,38-39,44H,7,9-10,21,25-26H2,1-6H3,(H,43,47)/t28-,29+,38?,39?
InChIKeyVWWBNHLWVDKTBH-WUAOKVGASA-N
MW730.95 g/mol
LogP6.75
Rot. Bonds14

About 3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide

3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide (PubChem CID 21070198) has the molecular formula C41H51FN4O5S and a molecular weight of 730.95 g/mol. Its IUPAC name is 3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide
PubChem CID21070198
Molecular FormulaC41H51FN4O5S
Molecular Weight730.95 g/mol
Exact Mass730.36
IUPAC Name3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide
SMILESCOc1ccc2cc(S(=O)(=O)NC(CC(=O)NC(Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3cccc(F)c3)ccc2c1
InChIInChI=1S/C41H51FN4O5S/c1-27(2)45(5)41(48)39(21-30-13-15-31(16-14-30)26-46-28(3)9-7-10-29(46)4)43-40(47)25-38(34-11-8-12-35(42)22-34)44-52(49,50)37-20-18-32-23-36(51-6)19-17-33(32)24-37/h8,11-20,22-24,27-29,38-39,44H,7,9-10,21,25-26H2,1-6H3,(H,43,47)/t28-,29+,38?,39?
InChIKeyVWWBNHLWVDKTBH-WUAOKVGASA-N
XLogP6.75
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.95
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide?
The IUPAC name of 3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide (CID 21070198) is 3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide is COc1ccc2cc(S(=O)(=O)NC(CC(=O)NC(Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3cccc(F)c3)ccc2c1.
What is the InChIKey of 3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide?
The InChIKey is VWWBNHLWVDKTBH-WUAOKVGASA-N. The full InChI is InChI=1S/C41H51FN4O5S/c1-27(2)45(5)41(48)39(21-30-13-15-31(16-14-30)26-46-28(3)9-7-10-29(46)4)43-40(47)25-38(34-11-8-12-35(42)22-34)44-52(49,50)37-20-18-32-23-36(51-6)19-17-33(32)24-37/h8,11-20,22-24,27-29,38-39,44H,7,9-10,21,25-26H2,1-6H3,(H,43,47)/t28-,29+,38?,39?.
What are the key properties of 3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide?
3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide has a molecular weight of 730.95 g/mol, XLogP of 6.75, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-2-[[3-(3-fluorophenyl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-N-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 21070198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).