2-amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid

C28H32N4O3 — CID 11619799

IUPAC2-amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3ccc(N)c(C(=O)O)c3)ccn2)CC1
InChIInChI=1S/C28H32N4O3/c29-17-19-6-8-20(9-7-19)27(33)32-26(14-18-4-2-1-3-5-18)25-16-22(12-13-31-25)21-10-11-24(30)23(15-21)28(34)35/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29-30H2,(H,32,33)(H,34,35)
InChIKeyQDGJNBPHRLTYBQ-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.19
Rot. Bonds8

About 2-amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid

2-amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid (PubChem CID 11619799) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
PubChem CID11619799
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name2-amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3ccc(N)c(C(=O)O)c3)ccn2)CC1
InChIInChI=1S/C28H32N4O3/c29-17-19-6-8-20(9-7-19)27(33)32-26(14-18-4-2-1-3-5-18)25-16-22(12-13-31-25)21-10-11-24(30)23(15-21)28(34)35/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29-30H2,(H,32,33)(H,34,35)
InChIKeyQDGJNBPHRLTYBQ-UHFFFAOYSA-N
XLogP4.19
TPSA131.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid?
The IUPAC name of 2-amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid (CID 11619799) is 2-amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid.
What is the SMILES notation for 2-amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid?
The canonical SMILES for 2-amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid is NCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3ccc(N)c(C(=O)O)c3)ccn2)CC1.
What is the InChIKey of 2-amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid?
The InChIKey is QDGJNBPHRLTYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c29-17-19-6-8-20(9-7-19)27(33)32-26(14-18-4-2-1-3-5-18)25-16-22(12-13-31-25)21-10-11-24(30)23(15-21)28(34)35/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29-30H2,(H,32,33)(H,34,35).
What are the key properties of 2-amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid?
2-amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid has a molecular weight of 472.59 g/mol, XLogP of 4.19, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid is sourced from PubChem (CID 11619799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).