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

C22H34N6O9 — CID 91974457

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

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 91974457) has the molecular formula C22H34N6O9 and a molecular weight of 526.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 91974457
• Molecular Formula: C22H34N6O9
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.24
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C22H34N6O9/c1-11(2)7-16(22(36)37)28-21(35)15(4-6-18(31)32)27-20(34)14(3-5-17(29)30)26-19(33)13(23)8-12-9-24-10-25-12/h9-11,13-16H,3-8,23H2,1-2H3,(H,24,25)(H,26,33)(H,27,34)(H,28,35)(H,29,30)(H,31,32)(H,36,37)/t13-,14-,15-,16-/m0/s1
• InChIKey: ACFGOMCCGMXPGW-VGWMRTNUSA-N
• XLogP: -1.41
• TPSA: 253.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid (CID 91974457) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid.

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

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

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

The InChIKey is ACFGOMCCGMXPGW-VGWMRTNUSA-N. The full InChI is InChI=1S/C22H34N6O9/c1-11(2)7-16(22(36)37)28-21(35)15(4-6-18(31)32)27-20(34)14(3-5-17(29)30)26-19(33)13(23)8-12-9-24-10-25-12/h9-11,13-16H,3-8,23H2,1-2H3,(H,24,25)(H,26,33)(H,27,34)(H,28,35)(H,29,30)(H,31,32)(H,36,37)/t13-,14-,15-,16-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 526.55 g/mol, XLogP of -1.41, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 91974457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).