(2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

C28H32N2O5S — CID 146262059

IUPAC(2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CNc2ccc([C@H]3CC3C(=O)O)nc2)c1
InChIInChI=1S/C28H32N2O5S/c1-18-12-23(35-10-5-11-36(3,33)34)13-19(2)27(18)21-7-4-6-20(14-21)16-29-22-8-9-26(30-17-22)24-15-25(24)28(31)32/h4,6-9,12-14,17,24-25,29H,5,10-11,15-16H2,1-3H3,(H,31,32)/t24-,25?/m0/s1
InChIKeyGMLOYASUFBQQJR-SKCDSABHSA-N
MW508.64 g/mol
LogP4.98
Rot. Bonds11

About (2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid

(2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (PubChem CID 146262059) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is (2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
PubChem CID146262059
Molecular FormulaC28H32N2O5S
Molecular Weight508.64 g/mol
Exact Mass508.20
IUPAC Name(2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CNc2ccc([C@H]3CC3C(=O)O)nc2)c1
InChIInChI=1S/C28H32N2O5S/c1-18-12-23(35-10-5-11-36(3,33)34)13-19(2)27(18)21-7-4-6-20(14-21)16-29-22-8-9-26(30-17-22)24-15-25(24)28(31)32/h4,6-9,12-14,17,24-25,29H,5,10-11,15-16H2,1-3H3,(H,31,32)/t24-,25?/m0/s1
InChIKeyGMLOYASUFBQQJR-SKCDSABHSA-N
XLogP4.98
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The IUPAC name of (2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid (CID 146262059) is (2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for (2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CNc2ccc([C@H]3CC3C(=O)O)nc2)c1.
What is the InChIKey of (2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
The InChIKey is GMLOYASUFBQQJR-SKCDSABHSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-18-12-23(35-10-5-11-36(3,33)34)13-19(2)27(18)21-7-4-6-20(14-21)16-29-22-8-9-26(30-17-22)24-15-25(24)28(31)32/h4,6-9,12-14,17,24-25,29H,5,10-11,15-16H2,1-3H3,(H,31,32)/t24-,25?/m0/s1.
What are the key properties of (2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid?
(2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid has a molecular weight of 508.64 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146262059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).