(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide

C25H26F2N4O3 — CID 52916947

About (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide (PubChem CID 52916947) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide
• PubChem CID: 52916947
• Molecular Formula: C25H26F2N4O3
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.20
• IUPAC Name: (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide
• SMILES: Nc1ccc(CNC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)[C@H](O)CCc2ccccc2)cn1
• InChI: InChI=1S/C25H26F2N4O3/c26-19-9-6-17(12-20(19)27)13-21(24(33)30-15-18-8-11-23(28)29-14-18)31-25(34)22(32)10-7-16-4-2-1-3-5-16/h1-6,8-9,11-12,14,21-22,32H,7,10,13,15H2,(H2,28,29)(H,30,33)(H,31,34)/t21-,22+/m0/s1
• InChIKey: VYMJELZSHLPYME-FCHUYYIVSA-N
• XLogP: 2.28
• TPSA: 117.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.50
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide (CID 52916947) is (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide is Nc1ccc(CNC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)[C@H](O)CCc2ccccc2)cn1.

What is the InChIKey of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide?

The InChIKey is VYMJELZSHLPYME-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c26-19-9-6-17(12-20(19)27)13-21(24(33)30-15-18-8-11-23(28)29-14-18)31-25(34)22(32)10-7-16-4-2-1-3-5-16/h1-6,8-9,11-12,14,21-22,32H,7,10,13,15H2,(H2,28,29)(H,30,33)(H,31,34)/t21-,22+/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide?

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide has a molecular weight of 468.50 g/mol, XLogP of 2.28, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide is sourced from PubChem (CID 52916947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).