2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid

C35H51N5O6S — CID 18330085

IUPAC2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(NCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O)C1CCCN(C(=O)C(CCC2CCNCC2)CCC2CCNCC2)C1
InChIInChI=1S/C35H51N5O6S/c41-33(38-23-32(35(43)44)39-47(45,46)31-12-11-27-4-1-2-5-29(27)22-31)30-6-3-21-40(24-30)34(42)28(9-7-25-13-17-36-18-14-25)10-8-26-15-19-37-20-16-26/h1-2,4-5,11-12,22,25-26,28,30,32,36-37,39H,3,6-10,13-21,23-24H2,(H,38,41)(H,43,44)
InChIKeyASZSNMFUFQMFTN-UHFFFAOYSA-N
MW669.89 g/mol
LogP3.10
Rot. Bonds14

About 2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid

2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 18330085) has the molecular formula C35H51N5O6S and a molecular weight of 669.89 g/mol. Its IUPAC name is 2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID18330085
Molecular FormulaC35H51N5O6S
Molecular Weight669.89 g/mol
Exact Mass669.36
IUPAC Name2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(NCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O)C1CCCN(C(=O)C(CCC2CCNCC2)CCC2CCNCC2)C1
InChIInChI=1S/C35H51N5O6S/c41-33(38-23-32(35(43)44)39-47(45,46)31-12-11-27-4-1-2-5-29(27)22-31)30-6-3-21-40(24-30)34(42)28(9-7-25-13-17-36-18-14-25)10-8-26-15-19-37-20-16-26/h1-2,4-5,11-12,22,25-26,28,30,32,36-37,39H,3,6-10,13-21,23-24H2,(H,38,41)(H,43,44)
InChIKeyASZSNMFUFQMFTN-UHFFFAOYSA-N
XLogP3.10
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.89
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid (CID 18330085) is 2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid is O=C(NCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O)C1CCCN(C(=O)C(CCC2CCNCC2)CCC2CCNCC2)C1.
What is the InChIKey of 2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is ASZSNMFUFQMFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N5O6S/c41-33(38-23-32(35(43)44)39-47(45,46)31-12-11-27-4-1-2-5-29(27)22-31)30-6-3-21-40(24-30)34(42)28(9-7-25-13-17-36-18-14-25)10-8-26-15-19-37-20-16-26/h1-2,4-5,11-12,22,25-26,28,30,32,36-37,39H,3,6-10,13-21,23-24H2,(H,38,41)(H,43,44).
What are the key properties of 2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid?
2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 669.89 g/mol, XLogP of 3.10, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 18330085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).