methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C32H53FN4O7Si — CID 87372513

About methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 87372513) has the molecular formula C32H53FN4O7Si and a molecular weight of 652.88 g/mol. Its IUPAC name is methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• PubChem CID: 87372513
• Molecular Formula: C32H53FN4O7Si
• Molecular Weight: 652.88 g/mol
• Exact Mass: 652.37
• IUPAC Name: methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• SMILES: COC(=O)NCCOC(c1cccc(F)c1)[C@@H]1CCCN(C(=O)N[C@@H](CC2CCCOC2)CN(C=O)OCC(C)[Si](C)(C)C)C1
• InChI: InChI=1S/C32H53FN4O7Si/c1-24(45(3,4)5)21-44-37(23-38)20-29(17-25-9-8-15-42-22-25)35-31(39)36-14-7-11-27(19-36)30(26-10-6-12-28(33)18-26)43-16-13-34-32(40)41-2/h6,10,12,18,23-25,27,29-30H,7-9,11,13-17,19-22H2,1-5H3,(H,34,40)(H,35,39)/t24?,25?,27-,29+,30?/m1/s1
• InChIKey: QEMSJCOPDMNZOD-DYXGBEPXSA-N
• XLogP: 4.96
• TPSA: 118.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.88
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 87372513) is methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is COC(=O)NCCOC(c1cccc(F)c1)[C@@H]1CCCN(C(=O)N[C@@H](CC2CCCOC2)CN(C=O)OCC(C)[Si](C)(C)C)C1.

What is the InChIKey of methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The InChIKey is QEMSJCOPDMNZOD-DYXGBEPXSA-N. The full InChI is InChI=1S/C32H53FN4O7Si/c1-24(45(3,4)5)21-44-37(23-38)20-29(17-25-9-8-15-42-22-25)35-31(39)36-14-7-11-27(19-36)30(26-10-6-12-28(33)18-26)43-16-13-34-32(40)41-2/h6,10,12,18,23-25,27,29-30H,7-9,11,13-17,19-22H2,1-5H3,(H,34,40)(H,35,39)/t24?,25?,27-,29+,30?/m1/s1.

What are the key properties of methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 652.88 g/mol, XLogP of 4.96, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 87372513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).