N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide

C29H31FN4O4 — CID 46853771

About N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide

N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide (PubChem CID 46853771) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide
• PubChem CID: 46853771
• Molecular Formula: C29H31FN4O4
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.23
• IUPAC Name: N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccccc1Nc1cccc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
• InChI: InChI=1S/C29H31FN4O4/c1-18(2)15-25(29(38)33-24(26(35)27(31)36)16-19-9-4-3-5-10-19)34-28(37)22-13-6-7-14-23(22)32-21-12-8-11-20(30)17-21/h3-14,17-18,24-25,32H,15-16H2,1-2H3,(H2,31,36)(H,33,38)(H,34,37)/t24-,25-/m0/s1
• InChIKey: SWNPFUCPOQMVAB-DQEYMECFSA-N
• XLogP: 3.50
• TPSA: 130.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide (CID 46853771) is N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide is CC(C)C[C@H](NC(=O)c1ccccc1Nc1cccc(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide?

The InChIKey is SWNPFUCPOQMVAB-DQEYMECFSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-18(2)15-25(29(38)33-24(26(35)27(31)36)16-19-9-4-3-5-10-19)34-28(37)22-13-6-7-14-23(22)32-21-12-8-11-20(30)17-21/h3-14,17-18,24-25,32H,15-16H2,1-2H3,(H2,31,36)(H,33,38)(H,34,37)/t24-,25-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide?

N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide has a molecular weight of 518.59 g/mol, XLogP of 3.50, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3-fluoroanilino)benzamide is sourced from PubChem (CID 46853771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).