(2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid

C31H45N5O6S — CID 10438797

IUPAC(2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1)NC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C31H45N5O6S/c37-29(34-20-28(31(39)40)36-43(41,42)27-10-9-24-3-1-2-4-26(24)19-27)21-35-30(38)25(7-5-22-11-15-32-16-12-22)8-6-23-13-17-33-18-14-23/h1-4,9-10,19,22-23,25,28,32-33,36H,5-8,11-18,20-21H2,(H,34,37)(H,35,38)(H,39,40)/t28-/m0/s1
InChIKeyLKTHYTRIPCUTPA-NDEPHWFRSA-N
MW615.80 g/mol
LogP1.98
Rot. Bonds15

About (2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid

(2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 10438797) has the molecular formula C31H45N5O6S and a molecular weight of 615.80 g/mol. Its IUPAC name is (2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
PubChem CID10438797
Molecular FormulaC31H45N5O6S
Molecular Weight615.80 g/mol
Exact Mass615.31
IUPAC Name(2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1)NC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C31H45N5O6S/c37-29(34-20-28(31(39)40)36-43(41,42)27-10-9-24-3-1-2-4-26(24)19-27)21-35-30(38)25(7-5-22-11-15-32-16-12-22)8-6-23-13-17-33-18-14-23/h1-4,9-10,19,22-23,25,28,32-33,36H,5-8,11-18,20-21H2,(H,34,37)(H,35,38)(H,39,40)/t28-/m0/s1
InChIKeyLKTHYTRIPCUTPA-NDEPHWFRSA-N
XLogP1.98
TPSA165.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.80
LogP ≤ 51.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid (CID 10438797) is (2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid is O=C(CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1)NC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of (2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is LKTHYTRIPCUTPA-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H45N5O6S/c37-29(34-20-28(31(39)40)36-43(41,42)27-10-9-24-3-1-2-4-26(24)19-27)21-35-30(38)25(7-5-22-11-15-32-16-12-22)8-6-23-13-17-33-18-14-23/h1-4,9-10,19,22-23,25,28,32-33,36H,5-8,11-18,20-21H2,(H,34,37)(H,35,38)(H,39,40)/t28-/m0/s1.
What are the key properties of (2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
(2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 615.80 g/mol, XLogP of 1.98, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(naphthalen-2-ylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 10438797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).