4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid

C30H33N3O4 — CID 123710048

IUPAC4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(C[C@H](c2ccc(C(=O)NC3CCC(C(=O)O)CC3)cc2)c2ccccc2C)N=O)ccn1
InChIInChI=1S/C30H33N3O4/c1-19-5-3-4-6-26(19)27(18-28(33-37)24-15-16-31-20(2)17-24)21-7-9-22(10-8-21)29(34)32-25-13-11-23(12-14-25)30(35)36/h3-10,15-17,23,25,27-28H,11-14,18H2,1-2H3,(H,32,34)(H,35,36)/t23?,25?,27-,28?/m1/s1
InChIKeyXTEXEJGUZFKUMB-SFOHALOYSA-N
MW499.61 g/mol
LogP6.10
Rot. Bonds9

About 4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid

4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 123710048) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID123710048
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C(C[C@H](c2ccc(C(=O)NC3CCC(C(=O)O)CC3)cc2)c2ccccc2C)N=O)ccn1
InChIInChI=1S/C30H33N3O4/c1-19-5-3-4-6-26(19)27(18-28(33-37)24-15-16-31-20(2)17-24)21-7-9-22(10-8-21)29(34)32-25-13-11-23(12-14-25)30(35)36/h3-10,15-17,23,25,27-28H,11-14,18H2,1-2H3,(H,32,34)(H,35,36)/t23?,25?,27-,28?/m1/s1
InChIKeyXTEXEJGUZFKUMB-SFOHALOYSA-N
XLogP6.10
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid (CID 123710048) is 4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid is Cc1cc(C(C[C@H](c2ccc(C(=O)NC3CCC(C(=O)O)CC3)cc2)c2ccccc2C)N=O)ccn1.
What is the InChIKey of 4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XTEXEJGUZFKUMB-SFOHALOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-19-5-3-4-6-26(19)27(18-28(33-37)24-15-16-31-20(2)17-24)21-7-9-22(10-8-21)29(34)32-25-13-11-23(12-14-25)30(35)36/h3-10,15-17,23,25,27-28H,11-14,18H2,1-2H3,(H,32,34)(H,35,36)/t23?,25?,27-,28?/m1/s1.
What are the key properties of 4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 499.61 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123710048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).