(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C26H42N4O5 — CID 71352383

About (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 71352383) has the molecular formula C26H42N4O5 and a molecular weight of 490.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 71352383
• Molecular Formula: C26H42N4O5
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.32
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H42N4O5/c1-7-17(6)22(30-24(32)21(27)16(4)5)25(33)28-19(13-15(2)3)23(31)29-20(26(34)35)14-18-11-9-8-10-12-18/h8-12,15-17,19-22H,7,13-14,27H2,1-6H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)/t17-,19-,20-,21-,22-/m0/s1
• InChIKey: ZWIAQRHFEPYPSF-ZONLJJFTSA-N
• XLogP: 1.84
• TPSA: 150.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 71352383) is (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is ZWIAQRHFEPYPSF-ZONLJJFTSA-N. The full InChI is InChI=1S/C26H42N4O5/c1-7-17(6)22(30-24(32)21(27)16(4)5)25(33)28-19(13-15(2)3)23(31)29-20(26(34)35)14-18-11-9-8-10-12-18/h8-12,15-17,19-22H,7,13-14,27H2,1-6H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)/t17-,19-,20-,21-,22-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 490.65 g/mol, XLogP of 1.84, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 71352383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).