trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(3-methoxy-2-oxo-1-pyridinyl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

C30H27ClN2O6S — CID 25263204

IUPACtrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(3-methoxy-2-oxo-1-pyridinyl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCOc1cccn(CCN([C@]2(C(=O)O)C[C@H]2c2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1=O
InChIInChI=1S/C30H27ClN2O6S/c1-39-27-8-5-17-32(28(27)34)18-19-33(30(29(35)36)20-26(30)23-6-3-2-4-7-23)40(37,38)25-15-11-22(12-16-25)21-9-13-24(31)14-10-21/h2-17,26H,18-20H2,1H3,(H,35,36)/t26-,30+/m0/s1
InChIKeyRPIUNUUQFWLVDM-FREGXXQWSA-N
MW579.07 g/mol
LogP4.88
Rot. Bonds10

About trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(3-methoxy-2-oxo-1-pyridinyl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(3-methoxy-2-oxo-1-pyridinyl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 25263204) has the molecular formula C30H27ClN2O6S and a molecular weight of 579.07 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(3-methoxy-2-oxo-1-pyridinyl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(3-methoxy-2-oxo-1-pyridinyl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID25263204
Molecular FormulaC30H27ClN2O6S
Molecular Weight579.07 g/mol
Exact Mass578.13
IUPAC Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(3-methoxy-2-oxo-1-pyridinyl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCOc1cccn(CCN([C@]2(C(=O)O)C[C@H]2c2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1=O
InChIInChI=1S/C30H27ClN2O6S/c1-39-27-8-5-17-32(28(27)34)18-19-33(30(29(35)36)20-26(30)23-6-3-2-4-7-23)40(37,38)25-15-11-22(12-16-25)21-9-13-24(31)14-10-21/h2-17,26H,18-20H2,1H3,(H,35,36)/t26-,30+/m0/s1
InChIKeyRPIUNUUQFWLVDM-FREGXXQWSA-N
XLogP4.88
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.07
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(3-methoxy-2-oxo-1-pyridinyl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(3-methoxy-2-oxo-1-pyridinyl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (CID 25263204) is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(3-methoxy-2-oxo-1-pyridinyl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(3-methoxy-2-oxo-1-pyridinyl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(3-methoxy-2-oxo-1-pyridinyl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is COc1cccn(CCN([C@]2(C(=O)O)C[C@H]2c2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1=O.
What is the InChIKey of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(3-methoxy-2-oxo-1-pyridinyl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is RPIUNUUQFWLVDM-FREGXXQWSA-N. The full InChI is InChI=1S/C30H27ClN2O6S/c1-39-27-8-5-17-32(28(27)34)18-19-33(30(29(35)36)20-26(30)23-6-3-2-4-7-23)40(37,38)25-15-11-22(12-16-25)21-9-13-24(31)14-10-21/h2-17,26H,18-20H2,1H3,(H,35,36)/t26-,30+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(3-methoxy-2-oxo-1-pyridinyl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(3-methoxy-2-oxo-1-pyridinyl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 579.07 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(3-methoxy-2-oxo-1-pyridinyl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25263204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).