methyl (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoate

C24H33FN4O6 — CID 46879213

About methyl (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoate

methyl (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoate (PubChem CID 46879213) has the molecular formula C24H33FN4O6 and a molecular weight of 492.55 g/mol. Its IUPAC name is methyl (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoate
• PubChem CID: 46879213
• Molecular Formula: C24H33FN4O6
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.24
• IUPAC Name: methyl (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(F)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)OC
• InChI: InChI=1S/C24H33FN4O6/c1-5-14(2)21(29-20(31)13-8-16-6-9-17(25)10-7-16)23(33)27-15(3)22(32)28-18(24(34)35-4)11-12-19(26)30/h6-10,13-15,18,21H,5,11-12H2,1-4H3,(H2,26,30)(H,27,33)(H,28,32)(H,29,31)/b13-8+/t14-,15-,18-,21-/m0/s1
• InChIKey: YDJKMSBJSQJXRR-MINRHCHQSA-N
• XLogP: 0.80
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoate?

The IUPAC name of methyl (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoate (CID 46879213) is methyl (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for methyl (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoate?

The canonical SMILES for methyl (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoate is CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(F)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)OC.

What is the InChIKey of methyl (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoate?

The InChIKey is YDJKMSBJSQJXRR-MINRHCHQSA-N. The full InChI is InChI=1S/C24H33FN4O6/c1-5-14(2)21(29-20(31)13-8-16-6-9-17(25)10-7-16)23(33)27-15(3)22(32)28-18(24(34)35-4)11-12-19(26)30/h6-10,13-15,18,21H,5,11-12H2,1-4H3,(H2,26,30)(H,27,33)(H,28,32)(H,29,31)/b13-8+/t14-,15-,18-,21-/m0/s1.

What are the key properties of methyl (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoate?

methyl (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoate has a molecular weight of 492.55 g/mol, XLogP of 0.80, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 46879213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).