methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperidine-1-carbonyl)amino]pentanoate

C29H38FN3O4 — CID 78323777

About methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperidine-1-carbonyl)amino]pentanoate

methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperidine-1-carbonyl)amino]pentanoate (PubChem CID 78323777) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperidine-1-carbonyl)amino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperidine-1-carbonyl)amino]pentanoate
• PubChem CID: 78323777
• Molecular Formula: C29H38FN3O4
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.28
• IUPAC Name: methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperidine-1-carbonyl)amino]pentanoate
• SMILES: COC(=O)[C@@H](C)C[C@H](NC(=O)N1CCC(c2ccccc2)CC1)C(=O)NC(C)(C)Cc1ccc(F)cc1
• InChI: InChI=1S/C29H38FN3O4/c1-20(27(35)37-4)18-25(26(34)32-29(2,3)19-21-10-12-24(30)13-11-21)31-28(36)33-16-14-23(15-17-33)22-8-6-5-7-9-22/h5-13,20,23,25H,14-19H2,1-4H3,(H,31,36)(H,32,34)/t20-,25-/m0/s1
• InChIKey: MXGDYRHYBYWXFZ-CPJSRVTESA-N
• XLogP: 4.42
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperidine-1-carbonyl)amino]pentanoate?

The IUPAC name of methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperidine-1-carbonyl)amino]pentanoate (CID 78323777) is methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperidine-1-carbonyl)amino]pentanoate.

What is the SMILES notation for methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperidine-1-carbonyl)amino]pentanoate?

The canonical SMILES for methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperidine-1-carbonyl)amino]pentanoate is COC(=O)[C@@H](C)C[C@H](NC(=O)N1CCC(c2ccccc2)CC1)C(=O)NC(C)(C)Cc1ccc(F)cc1.

What is the InChIKey of methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperidine-1-carbonyl)amino]pentanoate?

The InChIKey is MXGDYRHYBYWXFZ-CPJSRVTESA-N. The full InChI is InChI=1S/C29H38FN3O4/c1-20(27(35)37-4)18-25(26(34)32-29(2,3)19-21-10-12-24(30)13-11-21)31-28(36)33-16-14-23(15-17-33)22-8-6-5-7-9-22/h5-13,20,23,25H,14-19H2,1-4H3,(H,31,36)(H,32,34)/t20-,25-/m0/s1.

What are the key properties of methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperidine-1-carbonyl)amino]pentanoate?

methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperidine-1-carbonyl)amino]pentanoate has a molecular weight of 511.64 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperidine-1-carbonyl)amino]pentanoate is sourced from PubChem (CID 78323777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).