2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid

C24H22N4O4 — CID 67613877

IUPAC2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CNc1ccc2c(C(=O)NCc3ccc(C#N)cc3)cccc2c1)C(=O)O
InChIInChI=1S/C24H22N4O4/c1-15(24(31)32)28-22(29)14-26-19-9-10-20-18(11-19)3-2-4-21(20)23(30)27-13-17-7-5-16(12-25)6-8-17/h2-11,15,26H,13-14H2,1H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyHLAQHQHFULHCFS-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.64
Rot. Bonds8

About 2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid

2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid (PubChem CID 67613877) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid
PubChem CID67613877
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CNc1ccc2c(C(=O)NCc3ccc(C#N)cc3)cccc2c1)C(=O)O
InChIInChI=1S/C24H22N4O4/c1-15(24(31)32)28-22(29)14-26-19-9-10-20-18(11-19)3-2-4-21(20)23(30)27-13-17-7-5-16(12-25)6-8-17/h2-11,15,26H,13-14H2,1H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyHLAQHQHFULHCFS-UHFFFAOYSA-N
XLogP2.64
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid with MolForge

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Related Compounds

6-[1-amino-3-(methylamino)-2-oxopropyl]-N-[(4-cyanophenyl)methyl]naphthalene-1-carboxamide
CID 151240345
6-[(2-chlorophenyl)sulfonylamino]-N-[(4-cyanophenyl)methyl]naphthalene-1-carboxamide
CID 172707485
(2S)-2-(naphthalene-1-carbonylamino)propanoic acid
CID 11637328
N-[[4-[(2-cyanoacetyl)amino]phenyl]methyl]naphthalene-1-carboxamide
CID 108923199
2-(3-cyanoanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 26438618
N-[(4-chlorophenyl)methyl]-2-(3-cyanoanilino)acetamide
CID 26438582
3-chloro-N-[(4-cyanophenyl)methyl]-2-methylbenzamide
CID 107096765
(2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid
CID 54990947
(2S)-2-[(4-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55053951
2-(4-cyanoanilino)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 32896978
N-[(4-cyanophenyl)methyl]-2,5-dimethylfuran-3-carboxamide
CID 47161865
N-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide
CID 173306551

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid (CID 67613877) is 2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid is CC(NC(=O)CNc1ccc2c(C(=O)NCc3ccc(C#N)cc3)cccc2c1)C(=O)O.
What is the InChIKey of 2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid?
The InChIKey is HLAQHQHFULHCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-15(24(31)32)28-22(29)14-26-19-9-10-20-18(11-19)3-2-4-21(20)23(30)27-13-17-7-5-16(12-25)6-8-17/h2-11,15,26H,13-14H2,1H3,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid?
2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid has a molecular weight of 430.46 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-[(4-cyanophenyl)methylcarbamoyl]naphthalen-2-yl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 67613877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).