3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid

C22H23N7O6 — CID 70941599

IUPAC3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid
SMILESO=C(O)NC(=O)CCNc1ccc(-c2n[nH]nc2-c2ccc(NCCC(=O)NC(=O)O)cc2)cc1
InChIInChI=1S/C22H23N7O6/c30-17(25-21(32)33)9-11-23-15-5-1-13(2-6-15)19-20(28-29-27-19)14-3-7-16(8-4-14)24-12-10-18(31)26-22(34)35/h1-8,23-24H,9-12H2,(H,25,30)(H,26,31)(H,32,33)(H,34,35)(H,27,28,29)
InChIKeyNEUPBDBYPKVYHM-UHFFFAOYSA-N
MW481.47 g/mol
LogP2.33
Rot. Bonds10

About 3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid

3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid (PubChem CID 70941599) has the molecular formula C22H23N7O6 and a molecular weight of 481.47 g/mol. Its IUPAC name is 3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid.

Molecular Properties

Compound Name3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid
PubChem CID70941599
Molecular FormulaC22H23N7O6
Molecular Weight481.47 g/mol
Exact Mass481.17
IUPAC Name3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid
SMILESO=C(O)NC(=O)CCNc1ccc(-c2n[nH]nc2-c2ccc(NCCC(=O)NC(=O)O)cc2)cc1
InChIInChI=1S/C22H23N7O6/c30-17(25-21(32)33)9-11-23-15-5-1-13(2-6-15)19-20(28-29-27-19)14-3-7-16(8-4-14)24-12-10-18(31)26-22(34)35/h1-8,23-24H,9-12H2,(H,25,30)(H,26,31)(H,32,33)(H,34,35)(H,27,28,29)
InChIKeyNEUPBDBYPKVYHM-UHFFFAOYSA-N
XLogP2.33
TPSA198.43 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 52.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid with MolForge

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Related Compounds

[(2S)-1-[4-[5-[4-[[(2S)-2-(carboxyamino)propanoyl]amino]phenyl]-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]carbamic acid
CID 89465242
N-tert-butyl-3-(4-methylanilino)propanamide
CID 109031320
3-(4-methylanilino)-N-propan-2-ylpropanamide
CID 60644223
N-benzyl-3-(4-methylanilino)propanamide
CID 109018805
N-ethyl-3-(4-fluoroanilino)propanamide
CID 62324389
N-tert-butyl-3-(4-fluoroanilino)propanamide
CID 109031342
N-(2-methoxyethyl)-3-(4-methylanilino)propanamide
CID 109015045
N-(3,5-dimethylphenyl)-3-(4-fluoroanilino)propanamide
CID 109035607
N-(4-ethylphenyl)-3-(4-methylanilino)propanamide
CID 109034443
3-(4-methylanilino)-N-pentylpropanamide
CID 109032122
3-anilino-N-[(4-methylphenyl)methyl]propanamide
CID 109019803
3-(4-chloroanilino)-N-methylpropanamide
CID 10899951

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid?
The IUPAC name of 3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid (CID 70941599) is 3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid.
What is the SMILES notation for 3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid?
The canonical SMILES for 3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid is O=C(O)NC(=O)CCNc1ccc(-c2n[nH]nc2-c2ccc(NCCC(=O)NC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid?
The InChIKey is NEUPBDBYPKVYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O6/c30-17(25-21(32)33)9-11-23-15-5-1-13(2-6-15)19-20(28-29-27-19)14-3-7-16(8-4-14)24-12-10-18(31)26-22(34)35/h1-8,23-24H,9-12H2,(H,25,30)(H,26,31)(H,32,33)(H,34,35)(H,27,28,29).
What are the key properties of 3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid?
3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid has a molecular weight of 481.47 g/mol, XLogP of 2.33, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-[[3-(carboxyamino)-3-oxopropyl]amino]phenyl]-2H-triazol-4-yl]anilino]propanoylcarbamic acid is sourced from PubChem (CID 70941599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).