(2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid

C29H32N2O5S — CID 24757540

IUPAC(2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid
SMILESCCC[C@H](NS(=O)(=O)N1CCC(c2ccc(C#Cc3ccc4cc(OC)ccc4c3)cc2)CC1)C(=O)O
InChIInChI=1S/C29H32N2O5S/c1-3-4-28(29(32)33)30-37(34,35)31-17-15-24(16-18-31)23-10-7-21(8-11-23)5-6-22-9-12-26-20-27(36-2)14-13-25(26)19-22/h7-14,19-20,24,28,30H,3-4,15-18H2,1-2H3,(H,32,33)/t28-/m0/s1
InChIKeyNHJFLOJQQKWPDS-NDEPHWFRSA-N
MW520.65 g/mol
LogP4.52
Rot. Bonds8

About (2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid

(2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid (PubChem CID 24757540) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid
PubChem CID24757540
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Name(2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid
SMILESCCC[C@H](NS(=O)(=O)N1CCC(c2ccc(C#Cc3ccc4cc(OC)ccc4c3)cc2)CC1)C(=O)O
InChIInChI=1S/C29H32N2O5S/c1-3-4-28(29(32)33)30-37(34,35)31-17-15-24(16-18-31)23-10-7-21(8-11-23)5-6-22-9-12-26-20-27(36-2)14-13-25(26)19-22/h7-14,19-20,24,28,30H,3-4,15-18H2,1-2H3,(H,32,33)/t28-/m0/s1
InChIKeyNHJFLOJQQKWPDS-NDEPHWFRSA-N
XLogP4.52
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid
CID 69135283
2-[(4-methylpiperidin-1-yl)sulfonylamino]pentanoic acid
CID 43631191
(2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 68935994
2-[(2,4-dimethoxyphenyl)sulfonylamino]pentanoic acid
CID 43631181
N-hydroxy-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide
CID 87345400
2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid
CID 171349451
3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid
CID 110480149
2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid
CID 142781520
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084274
methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 47091704
(2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid
CID 68587072
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid (CID 24757540) is (2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid is CCC[C@H](NS(=O)(=O)N1CCC(c2ccc(C#Cc3ccc4cc(OC)ccc4c3)cc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid?
The InChIKey is NHJFLOJQQKWPDS-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-3-4-28(29(32)33)30-37(34,35)31-17-15-24(16-18-31)23-10-7-21(8-11-23)5-6-22-9-12-26-20-27(36-2)14-13-25(26)19-22/h7-14,19-20,24,28,30H,3-4,15-18H2,1-2H3,(H,32,33)/t28-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid?
(2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid has a molecular weight of 520.65 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid is sourced from PubChem (CID 24757540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).