propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate

C29H36FN5O4 — CID 46909823

About propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate

propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 46909823) has the molecular formula C29H36FN5O4 and a molecular weight of 537.64 g/mol. Its IUPAC name is propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 46909823
• Molecular Formula: C29H36FN5O4
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.28
• IUPAC Name: propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)c(F)c3)cn2)CC1
• InChI: InChI=1S/C29H36FN5O4/c1-19(2)39-29(37)34-12-9-20(10-13-34)18-38-27-8-7-23(17-33-27)21-5-6-22(25(30)14-21)15-26(32)28(36)35-11-3-4-24(35)16-31/h5-8,14,17,19-20,24,26H,3-4,9-13,15,18,32H2,1-2H3/t24-,26-/m0/s1
• InChIKey: XDZLSTVTHQPWOR-AHWVRZQESA-N
• XLogP: 3.91
• TPSA: 121.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 46909823) is propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)c(F)c3)cn2)CC1.

What is the InChIKey of propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?

The InChIKey is XDZLSTVTHQPWOR-AHWVRZQESA-N. The full InChI is InChI=1S/C29H36FN5O4/c1-19(2)39-29(37)34-12-9-20(10-13-34)18-38-27-8-7-23(17-33-27)21-5-6-22(25(30)14-21)15-26(32)28(36)35-11-3-4-24(35)16-31/h5-8,14,17,19-20,24,26H,3-4,9-13,15,18,32H2,1-2H3/t24-,26-/m0/s1.

What are the key properties of propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?

propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 537.64 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[5-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 46909823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).