4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide

C27H39FN6O3 — CID 143776686

About 4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide

4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide (PubChem CID 143776686) has the molecular formula C27H39FN6O3 and a molecular weight of 514.65 g/mol. Its IUPAC name is 4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
• PubChem CID: 143776686
• Molecular Formula: C27H39FN6O3
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.31
• IUPAC Name: 4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
• SMILES: CC(C)C(N)=NC(=O)N1CCC(CCCOc2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)c(F)c2)CC1
• InChI: InChI=1S/C27H39FN6O3/c1-18(2)25(31)32-27(36)33-12-9-19(10-13-33)5-4-14-37-22-8-7-20(23(28)16-22)15-24(30)26(35)34-11-3-6-21(34)17-29/h7-8,16,18-19,21,24H,3-6,9-15,30H2,1-2H3,(H2,31,32,36)/t21-,24-/m0/s1
• InChIKey: HYHACNDLVNISTQ-URXFXBBRSA-N
• XLogP: 3.21
• TPSA: 138.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide?

The IUPAC name of 4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide (CID 143776686) is 4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide.

What is the SMILES notation for 4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide?

The canonical SMILES for 4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide is CC(C)C(N)=NC(=O)N1CCC(CCCOc2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)c(F)c2)CC1.

What is the InChIKey of 4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide?

The InChIKey is HYHACNDLVNISTQ-URXFXBBRSA-N. The full InChI is InChI=1S/C27H39FN6O3/c1-18(2)25(31)32-27(36)33-12-9-19(10-13-33)5-4-14-37-22-8-7-20(23(28)16-22)15-24(30)26(35)34-11-3-6-21(34)17-29/h7-8,16,18-19,21,24H,3-6,9-15,30H2,1-2H3,(H2,31,32,36)/t21-,24-/m0/s1.

What are the key properties of 4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide?

4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide is sourced from PubChem (CID 143776686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).