(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

C17H28N6O5 — CID 145455820

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (PubChem CID 145455820) has the molecular formula C17H28N6O5 and a molecular weight of 396.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 145455820
• Molecular Formula: C17H28N6O5
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.21
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C17H28N6O5/c1-9(2)5-13(17(27)28)23-16(26)12(3-4-14(19)24)22-15(25)11(18)6-10-7-20-8-21-10/h7-9,11-13H,3-6,18H2,1-2H3,(H2,19,24)(H,20,21)(H,22,25)(H,23,26)(H,27,28)/t11-,12-,13-/m0/s1
• InChIKey: VHHYJBSXXMPQGZ-AVGNSLFASA-N
• XLogP: -1.35
• TPSA: 193.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (CID 145455820) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is VHHYJBSXXMPQGZ-AVGNSLFASA-N. The full InChI is InChI=1S/C17H28N6O5/c1-9(2)5-13(17(27)28)23-16(26)12(3-4-14(19)24)22-15(25)11(18)6-10-7-20-8-21-10/h7-9,11-13H,3-6,18H2,1-2H3,(H2,19,24)(H,20,21)(H,22,25)(H,23,26)(H,27,28)/t11-,12-,13-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 396.45 g/mol, XLogP of -1.35, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 145455820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).