3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid

C26H31N3O5 — CID 23958752

IUPAC3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1)C(=O)C1CC1
InChIInChI=1S/C26H31N3O5/c30-25(31)12-15-28(26(32)20-8-9-20)18-19-6-5-7-21(16-19)22-10-11-23(24(17-22)29(33)34)27-13-3-1-2-4-14-27/h5-7,10-11,16-17,20H,1-4,8-9,12-15,18H2,(H,30,31)
InChIKeySTKHEKYPCJWBMR-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.86
Rot. Bonds9

About 3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid

3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid (PubChem CID 23958752) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
PubChem CID23958752
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1)C(=O)C1CC1
InChIInChI=1S/C26H31N3O5/c30-25(31)12-15-28(26(32)20-8-9-20)18-19-6-5-7-21(16-19)22-10-11-23(24(17-22)29(33)34)27-13-3-1-2-4-14-27/h5-7,10-11,16-17,20H,1-4,8-9,12-15,18H2,(H,30,31)
InChIKeySTKHEKYPCJWBMR-UHFFFAOYSA-N
XLogP4.86
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[4-(azepan-1-yl)-3-[(4-nitrobenzoyl)amino]phenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
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3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)-[[3-(4-morpholin-4-yl-3-nitrophenyl)phenyl]methyl]amino]propanoic acid
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3-[[3-[3-[(6-chloropyridine-3-carbonyl)amino]-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23877915
2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid
CID 119196821
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide
CID 23739134
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CID 23993732
3-[cyclopropanecarbonyl-[[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridine-4-carbonylamino)phenyl]phenyl]methyl]amino]propanoic acid
CID 23853845
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 34332556
N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide
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1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
The IUPAC name of 3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid (CID 23958752) is 3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid is O=C(O)CCN(Cc1cccc(-c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1)C(=O)C1CC1.
What is the InChIKey of 3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
The InChIKey is STKHEKYPCJWBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c30-25(31)12-15-28(26(32)20-8-9-20)18-19-6-5-7-21(16-19)22-10-11-23(24(17-22)29(33)34)27-13-3-1-2-4-14-27/h5-7,10-11,16-17,20H,1-4,8-9,12-15,18H2,(H,30,31).
What are the key properties of 3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid?
3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid has a molecular weight of 465.55 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(azepan-1-yl)-3-nitrophenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 23958752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).