3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid

C28H31N3O3 — CID 11576157

IUPAC3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3cccc(C(=O)O)c3)ccn2)CC1
InChIInChI=1S/C28H31N3O3/c29-18-20-9-11-21(12-10-20)27(32)31-26(15-19-5-2-1-3-6-19)25-17-23(13-14-30-25)22-7-4-8-24(16-22)28(33)34/h1-8,13-14,16-17,20-21,26H,9-12,15,18,29H2,(H,31,32)(H,33,34)
InChIKeyXZIILHZNLMAELT-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.61
Rot. Bonds8

About 3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid

3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid (PubChem CID 11576157) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
PubChem CID11576157
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3cccc(C(=O)O)c3)ccn2)CC1
InChIInChI=1S/C28H31N3O3/c29-18-20-9-11-21(12-10-20)27(32)31-26(15-19-5-2-1-3-6-19)25-17-23(13-14-30-25)22-7-4-8-24(16-22)28(33)34/h1-8,13-14,16-17,20-21,26H,9-12,15,18,29H2,(H,31,32)(H,33,34)
InChIKeyXZIILHZNLMAELT-UHFFFAOYSA-N
XLogP4.61
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid with MolForge

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Related Compounds

S9947
CID 656730
Substituted biphenyl derivative, 36x
CID 22336121
Substituted biphenyl derivative, 36y
CID 44592693
2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
4'-[(2-Aminoethyl)carbamoyl]-2,2'-Bipyridine-4-Carboxylic Acid
CID 45377880
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
4-(2-{[(2R)-2-Hydroxy-2-(3-pyridinyl)ethyl]amino}ethyl)-3-isobutyl-4-biphenylcarboxylic acid
CID 11235459
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid
CID 44560791
Ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115401
4-(2-Pyridyl)Benzoic Acid
CID 821692
3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
AMPD2 inhibitor 1
CID 91970654

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid?
The IUPAC name of 3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid (CID 11576157) is 3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid?
The canonical SMILES for 3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid is NCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3cccc(C(=O)O)c3)ccn2)CC1.
What is the InChIKey of 3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid?
The InChIKey is XZIILHZNLMAELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c29-18-20-9-11-21(12-10-20)27(32)31-26(15-19-5-2-1-3-6-19)25-17-23(13-14-30-25)22-7-4-8-24(16-22)28(33)34/h1-8,13-14,16-17,20-21,26H,9-12,15,18,29H2,(H,31,32)(H,33,34).
What are the key properties of 3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid?
3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid has a molecular weight of 457.57 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid is sourced from PubChem (CID 11576157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).