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

C27H31Cl2N6O7P — CID 155248143

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

methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-(4-methoxyphenoxy)phosphoryl]amino]propanoate (PubChem CID 155248143) has the molecular formula C27H31Cl2N6O7P and a molecular weight of 653.46 g/mol. Its IUPAC name is methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-(4-methoxyphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-(4-methoxyphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 155248143
• Molecular Formula: C27H31Cl2N6O7P
• Molecular Weight: 653.46 g/mol
• Exact Mass: 652.14
• IUPAC Name: methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-(4-methoxyphenoxy)phosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(Oc1ccc(OC)cc1)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1
• InChI: InChI=1S/C27H31Cl2N6O7P/c1-16(27(38)41-3)34-43(39,42-19-9-7-18(40-2)8-10-19)35-13-11-17(12-14-35)31-26(37)24-22(15-30-33-24)32-25(36)23-20(28)5-4-6-21(23)29/h4-10,15-17H,11-14H2,1-3H3,(H,30,33)(H,31,37)(H,32,36)(H,34,39)/t16-,43?/m0/s1
• InChIKey: IXWZOGBFXZIKRP-NGYJWYQQSA-N
• XLogP: 4.51
• TPSA: 163.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.46
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-(4-methoxyphenoxy)phosphoryl]amino]propanoate (CID 155248143) is methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-(4-methoxyphenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-(4-methoxyphenoxy)phosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(Oc1ccc(OC)cc1)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1.

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

The InChIKey is IXWZOGBFXZIKRP-NGYJWYQQSA-N. The full InChI is InChI=1S/C27H31Cl2N6O7P/c1-16(27(38)41-3)34-43(39,42-19-9-7-18(40-2)8-10-19)35-13-11-17(12-14-35)31-26(37)24-22(15-30-33-24)32-25(36)23-20(28)5-4-6-21(23)29/h4-10,15-17H,11-14H2,1-3H3,(H,30,33)(H,31,37)(H,32,36)(H,34,39)/t16-,43?/m0/s1.

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

methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-(4-methoxyphenoxy)phosphoryl]amino]propanoate has a molecular weight of 653.46 g/mol, XLogP of 4.51, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-(4-methoxyphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 155248143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).