methyl (2R,4S)-2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperidine-4-carboxylate

C31H39F2N3O6 — CID 11650026

About methyl (2R,4S)-2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperidine-4-carboxylate

methyl (2R,4S)-2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperidine-4-carboxylate (PubChem CID 11650026) has the molecular formula C31H39F2N3O6 and a molecular weight of 587.66 g/mol. Its IUPAC name is methyl (2R,4S)-2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S)-2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperidine-4-carboxylate
• PubChem CID: 11650026
• Molecular Formula: C31H39F2N3O6
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.28
• IUPAC Name: methyl (2R,4S)-2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperidine-4-carboxylate
• SMILES: COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](C(=O)OC)CCN2)c1
• InChI: InChI=1S/C31H39F2N3O6/c1-18-9-21(14-22(10-18)30(39)36-8-4-5-25(36)17-41-2)29(38)35-27(13-19-11-23(32)16-24(33)12-19)28(37)26-15-20(6-7-34-26)31(40)42-3/h9-12,14,16,20,25-28,34,37H,4-8,13,15,17H2,1-3H3,(H,35,38)/t20-,25+,26+,27-,28+/m0/s1
• InChIKey: QBMZLZXXIVTOIU-FTNGLENOSA-N
• XLogP: 2.77
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperidine-4-carboxylate?

The IUPAC name of methyl (2R,4S)-2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperidine-4-carboxylate (CID 11650026) is methyl (2R,4S)-2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl (2R,4S)-2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperidine-4-carboxylate?

The canonical SMILES for methyl (2R,4S)-2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperidine-4-carboxylate is COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](C(=O)OC)CCN2)c1.

What is the InChIKey of methyl (2R,4S)-2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperidine-4-carboxylate?

The InChIKey is QBMZLZXXIVTOIU-FTNGLENOSA-N. The full InChI is InChI=1S/C31H39F2N3O6/c1-18-9-21(14-22(10-18)30(39)36-8-4-5-25(36)17-41-2)29(38)35-27(13-19-11-23(32)16-24(33)12-19)28(37)26-15-20(6-7-34-26)31(40)42-3/h9-12,14,16,20,25-28,34,37H,4-8,13,15,17H2,1-3H3,(H,35,38)/t20-,25+,26+,27-,28+/m0/s1.

What are the key properties of methyl (2R,4S)-2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperidine-4-carboxylate?

methyl (2R,4S)-2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperidine-4-carboxylate has a molecular weight of 587.66 g/mol, XLogP of 2.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S)-2-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoyl]amino]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 11650026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).