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

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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).