methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate

C27H33Cl2N3O5 — CID 59665288

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate (PubChem CID 59665288) has the molecular formula C27H33Cl2N3O5 and a molecular weight of 550.48 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate
• PubChem CID: 59665288
• Molecular Formula: C27H33Cl2N3O5
• Molecular Weight: 550.48 g/mol
• Exact Mass: 549.18
• IUPAC Name: methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc1)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C27H33Cl2N3O5/c1-27(2,3)37-26(35)30-18-12-14-32(15-13-18)19-10-8-17(9-11-19)16-22(25(34)36-4)31-24(33)23-20(28)6-5-7-21(23)29/h5-11,18,22H,12-16H2,1-4H3,(H,30,35)(H,31,33)/t22-/m0/s1
• InChIKey: AYKMFXIYJJFIGL-QFIPXVFZSA-N
• XLogP: 5.00
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.48
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate (CID 59665288) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc1)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate?

The InChIKey is AYKMFXIYJJFIGL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33Cl2N3O5/c1-27(2,3)37-26(35)30-18-12-14-32(15-13-18)19-10-8-17(9-11-19)16-22(25(34)36-4)31-24(33)23-20(28)6-5-7-21(23)29/h5-11,18,22H,12-16H2,1-4H3,(H,30,35)(H,31,33)/t22-/m0/s1.

What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate?

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate has a molecular weight of 550.48 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate is sourced from PubChem (CID 59665288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).