(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]pentanedioic acid

C22H35N7O8 — CID 134827266

About (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]pentanedioic acid (PubChem CID 134827266) has the molecular formula C22H35N7O8 and a molecular weight of 525.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]pentanedioic acid
• PubChem CID: 134827266
• Molecular Formula: C22H35N7O8
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.25
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]pentanedioic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H35N7O8/c1-11(2)6-16(29-20(34)14(23)7-13-8-24-10-26-13)21(35)25-9-17(30)27-12(3)19(33)28-15(22(36)37)4-5-18(31)32/h8,10-12,14-16H,4-7,9,23H2,1-3H3,(H,24,26)(H,25,35)(H,27,30)(H,28,33)(H,29,34)(H,31,32)(H,36,37)/t12-,14-,15-,16-/m0/s1
• InChIKey: JGDOFZBIWHZXRY-TUUVXOQKSA-N
• XLogP: -2.13
• TPSA: 245.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]pentanedioic acid (CID 134827266) is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is JGDOFZBIWHZXRY-TUUVXOQKSA-N. The full InChI is InChI=1S/C22H35N7O8/c1-11(2)6-16(29-20(34)14(23)7-13-8-24-10-26-13)21(35)25-9-17(30)27-12(3)19(33)28-15(22(36)37)4-5-18(31)32/h8,10-12,14-16H,4-7,9,23H2,1-3H3,(H,24,26)(H,25,35)(H,27,30)(H,28,33)(H,29,34)(H,31,32)(H,36,37)/t12-,14-,15-,16-/m0/s1.

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

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]pentanedioic acid has a molecular weight of 525.56 g/mol, XLogP of -2.13, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 134827266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).