(2S)-2-[[(2S)-2-[[2-[[(Z,5S)-5-amino-4-fluoro-6-(4-methylphenyl)hex-3-enoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C30H39FN4O5 — CID 155522403

About (2S)-2-[[(2S)-2-[[2-[[(Z,5S)-5-amino-4-fluoro-6-(4-methylphenyl)hex-3-enoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[2-[[(Z,5S)-5-amino-4-fluoro-6-(4-methylphenyl)hex-3-enoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 155522403) has the molecular formula C30H39FN4O5 and a molecular weight of 554.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(Z,5S)-5-amino-4-fluoro-6-(4-methylphenyl)hex-3-enoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(Z,5S)-5-amino-4-fluoro-6-(4-methylphenyl)hex-3-enoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 155522403
• Molecular Formula: C30H39FN4O5
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.29
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(Z,5S)-5-amino-4-fluoro-6-(4-methylphenyl)hex-3-enoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
• SMILES: Cc1ccc(C[C@H](N)/C(F)=C/CC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
• InChI: InChI=1S/C30H39FN4O5/c1-19(2)15-26(30(39)40)35-29(38)25(17-21-7-5-4-6-8-21)34-28(37)18-33-27(36)14-13-23(31)24(32)16-22-11-9-20(3)10-12-22/h4-13,19,24-26H,14-18,32H2,1-3H3,(H,33,36)(H,34,37)(H,35,38)(H,39,40)/b23-13-/t24-,25-,26-/m0/s1
• InChIKey: DFWIXKCWCXEEET-MFMYLMPHSA-N
• XLogP: 2.57
• TPSA: 150.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(Z,5S)-5-amino-4-fluoro-6-(4-methylphenyl)hex-3-enoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(Z,5S)-5-amino-4-fluoro-6-(4-methylphenyl)hex-3-enoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 155522403) is (2S)-2-[[(2S)-2-[[2-[[(Z,5S)-5-amino-4-fluoro-6-(4-methylphenyl)hex-3-enoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(Z,5S)-5-amino-4-fluoro-6-(4-methylphenyl)hex-3-enoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(Z,5S)-5-amino-4-fluoro-6-(4-methylphenyl)hex-3-enoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is Cc1ccc(C[C@H](N)/C(F)=C/CC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(Z,5S)-5-amino-4-fluoro-6-(4-methylphenyl)hex-3-enoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is DFWIXKCWCXEEET-MFMYLMPHSA-N. The full InChI is InChI=1S/C30H39FN4O5/c1-19(2)15-26(30(39)40)35-29(38)25(17-21-7-5-4-6-8-21)34-28(37)18-33-27(36)14-13-23(31)24(32)16-22-11-9-20(3)10-12-22/h4-13,19,24-26H,14-18,32H2,1-3H3,(H,33,36)(H,34,37)(H,35,38)(H,39,40)/b23-13-/t24-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(Z,5S)-5-amino-4-fluoro-6-(4-methylphenyl)hex-3-enoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(Z,5S)-5-amino-4-fluoro-6-(4-methylphenyl)hex-3-enoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 554.66 g/mol, XLogP of 2.57, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(Z,5S)-5-amino-4-fluoro-6-(4-methylphenyl)hex-3-enoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 155522403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).