2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid

C29H29Cl2N6O6P — CID 175198265

About 2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid

2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid (PubChem CID 175198265) has the molecular formula C29H29Cl2N6O6P and a molecular weight of 659.47 g/mol. Its IUPAC name is 2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid
• PubChem CID: 175198265
• Molecular Formula: C29H29Cl2N6O6P
• Molecular Weight: 659.47 g/mol
• Exact Mass: 658.13
• IUPAC Name: 2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid
• SMILES: CC(NP(=O)(Oc1cccc2ccccc12)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1)C(=O)O
• InChI: InChI=1S/C29H29Cl2N6O6P/c1-17(29(40)41)36-44(42,43-24-11-4-7-18-6-2-3-8-20(18)24)37-14-12-19(13-15-37)33-28(39)26-23(16-32-35-26)34-27(38)25-21(30)9-5-10-22(25)31/h2-11,16-17,19H,12-15H2,1H3,(H,32,35)(H,33,39)(H,34,38)(H,36,42)(H,40,41)
• InChIKey: NEKWXJGXQZEAFP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 165.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.47
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid?

The IUPAC name of 2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid (CID 175198265) is 2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid.

What is the SMILES notation for 2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid?

The canonical SMILES for 2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid is CC(NP(=O)(Oc1cccc2ccccc12)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1)C(=O)O.

What is the InChIKey of 2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid?

The InChIKey is NEKWXJGXQZEAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N6O6P/c1-17(29(40)41)36-44(42,43-24-11-4-7-18-6-2-3-8-20(18)24)37-14-12-19(13-15-37)33-28(39)26-23(16-32-35-26)34-27(38)25-21(30)9-5-10-22(25)31/h2-11,16-17,19H,12-15H2,1H3,(H,32,35)(H,33,39)(H,34,38)(H,36,42)(H,40,41).

What are the key properties of 2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid?

2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid has a molecular weight of 659.47 g/mol, XLogP of 5.57, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-naphthalen-1-yloxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 175198265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).