cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate

C28H31Cl2N6O6P — CID 155239184

About cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate

cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 155239184) has the molecular formula C28H31Cl2N6O6P and a molecular weight of 649.47 g/mol. Its IUPAC name is cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 155239184
• Molecular Formula: C28H31Cl2N6O6P
• Molecular Weight: 649.47 g/mol
• Exact Mass: 648.14
• IUPAC Name: cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(Oc1ccccc1)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1)C(=O)OC1CC1
• InChI: InChI=1S/C28H31Cl2N6O6P/c1-17(28(39)41-19-10-11-19)35-43(40,42-20-6-3-2-4-7-20)36-14-12-18(13-15-36)32-27(38)25-23(16-31-34-25)33-26(37)24-21(29)8-5-9-22(24)30/h2-9,16-19H,10-15H2,1H3,(H,31,34)(H,32,38)(H,33,37)(H,35,40)/t17-,43?/m0/s1
• InChIKey: VNCWJJLOQQBBQS-UFGCFNBLSA-N
• XLogP: 5.03
• TPSA: 154.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate (CID 155239184) is cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(Oc1ccccc1)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1)C(=O)OC1CC1.

What is the InChIKey of cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is VNCWJJLOQQBBQS-UFGCFNBLSA-N. The full InChI is InChI=1S/C28H31Cl2N6O6P/c1-17(28(39)41-19-10-11-19)35-43(40,42-20-6-3-2-4-7-20)36-14-12-18(13-15-36)32-27(38)25-23(16-31-34-25)33-26(37)24-21(29)8-5-9-22(24)30/h2-9,16-19H,10-15H2,1H3,(H,31,34)(H,32,38)(H,33,37)(H,35,40)/t17-,43?/m0/s1.

What are the key properties of cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate?

cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 649.47 g/mol, XLogP of 5.03, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 155239184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).