(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C23H38N6O5 — CID 175786802

About (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 175786802) has the molecular formula C23H38N6O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 175786802
• Molecular Formula: C23H38N6O5
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.29
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H38N6O5/c1-14(2)12-18(22(32)29-19(23(33)34)13-15-6-4-3-5-7-15)28-21(31)17(9-11-25)27-20(30)16(26)8-10-24/h3-7,14,16-19H,8-13,24-26H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/t16-,17-,18+,19-/m0/s1
• InChIKey: KQTDBQQJYBSSEG-OKYOBFRVSA-N
• XLogP: -1.16
• TPSA: 202.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 175786802) is (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

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

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

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

The InChIKey is KQTDBQQJYBSSEG-OKYOBFRVSA-N. The full InChI is InChI=1S/C23H38N6O5/c1-14(2)12-18(22(32)29-19(23(33)34)13-15-6-4-3-5-7-15)28-21(31)17(9-11-25)27-20(30)16(26)8-10-24/h3-7,14,16-19H,8-13,24-26H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)/t16-,17-,18+,19-/m0/s1.

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

(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 478.59 g/mol, XLogP of -1.16, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175786802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).