2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid

C29H33N3O3 — CID 25254573

IUPAC2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cccc(-c3ccc(N)c(C(=O)O)c3)c2)CC1
InChIInChI=1S/C29H33N3O3/c30-18-20-9-11-21(12-10-20)28(33)32-27(15-19-5-2-1-3-6-19)24-8-4-7-22(16-24)23-13-14-26(31)25(17-23)29(34)35/h1-8,13-14,16-17,20-21,27H,9-12,15,18,30-31H2,(H,32,33)(H,34,35)
InChIKeyACQOBCWZIXSQAF-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.80
Rot. Bonds8

About 2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid

2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid (PubChem CID 25254573) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid
PubChem CID25254573
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cccc(-c3ccc(N)c(C(=O)O)c3)c2)CC1
InChIInChI=1S/C29H33N3O3/c30-18-20-9-11-21(12-10-20)28(33)32-27(15-19-5-2-1-3-6-19)24-8-4-7-22(16-24)23-13-14-26(31)25(17-23)29(34)35/h1-8,13-14,16-17,20-21,27H,9-12,15,18,30-31H2,(H,32,33)(H,34,35)
InChIKeyACQOBCWZIXSQAF-UHFFFAOYSA-N
XLogP4.80
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid with MolForge

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Related Compounds

4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25253636
4-(aminomethyl)-N-[1-[3-[4-(aminomethyl)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25254118
4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25253957
N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 25253020
4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25253794
4-(aminomethyl)-N-[1-[4-(3-hydroxyphenyl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11661912
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1,3-oxazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 66674212
N-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159098762
4-(aminomethyl)-N-[1-[4-(2-fluoro-4-pyridinyl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11697735
4-(aminomethyl)-N-[1-(1H-imidazol-2-yl)-2-phenylethyl]cyclohexane-1-carboxamide
CID 141134239
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 86583041
2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid
CID 66674691

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid?
The IUPAC name of 2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid (CID 25254573) is 2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid?
The canonical SMILES for 2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid is NCC1CCC(C(=O)NC(Cc2ccccc2)c2cccc(-c3ccc(N)c(C(=O)O)c3)c2)CC1.
What is the InChIKey of 2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid?
The InChIKey is ACQOBCWZIXSQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c30-18-20-9-11-21(12-10-20)28(33)32-27(15-19-5-2-1-3-6-19)24-8-4-7-22(16-24)23-13-14-26(31)25(17-23)29(34)35/h1-8,13-14,16-17,20-21,27H,9-12,15,18,30-31H2,(H,32,33)(H,34,35).
What are the key properties of 2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid?
2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid has a molecular weight of 471.60 g/mol, XLogP of 4.80, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid is sourced from PubChem (CID 25254573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).