(4S)-4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2R)-4-hydroxypent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C23H34N4O6 — CID 59601488

About (4S)-4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2R)-4-hydroxypent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2R)-4-hydroxypent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 59601488) has the molecular formula C23H34N4O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2R)-4-hydroxypent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2R)-4-hydroxypent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 59601488
• Molecular Formula: C23H34N4O6
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.25
• IUPAC Name: (4S)-4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2R)-4-hydroxypent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C=C(O)C[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(C)cc1
• InChI: InChI=1S/C23H34N4O6/c1-13-5-7-17(8-6-13)12-18(24)22(32)27-19(9-10-20(29)30)23(33)26-16(4)21(31)25-14(2)11-15(3)28/h5-8,14,16,18-19,28H,3,9-12,24H2,1-2,4H3,(H,25,31)(H,26,33)(H,27,32)(H,29,30)/t14-,16+,18+,19+/m1/s1
• InChIKey: NBAHXWYYGVPITR-XIVBQZFQSA-N
• XLogP: 0.69
• TPSA: 170.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2R)-4-hydroxypent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2R)-4-hydroxypent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 59601488) is (4S)-4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2R)-4-hydroxypent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2R)-4-hydroxypent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2R)-4-hydroxypent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C=C(O)C[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(C)cc1.

What is the InChIKey of (4S)-4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2R)-4-hydroxypent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NBAHXWYYGVPITR-XIVBQZFQSA-N. The full InChI is InChI=1S/C23H34N4O6/c1-13-5-7-17(8-6-13)12-18(24)22(32)27-19(9-10-20(29)30)23(33)26-16(4)21(31)25-14(2)11-15(3)28/h5-8,14,16,18-19,28H,3,9-12,24H2,1-2,4H3,(H,25,31)(H,26,33)(H,27,32)(H,29,30)/t14-,16+,18+,19+/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2R)-4-hydroxypent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2R)-4-hydroxypent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 462.55 g/mol, XLogP of 0.69, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-amino-3-(4-methylphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2R)-4-hydroxypent-4-en-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59601488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).