2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid

C20H31N7O6 — CID 175723686

About 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid (PubChem CID 175723686) has the molecular formula C20H31N7O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
• PubChem CID: 175723686
• Molecular Formula: C20H31N7O6
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.23
• IUPAC Name: 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
• SMILES: CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O
• InChI: InChI=1S/C20H31N7O6/c1-11(2)17(21)20(33)27-5-3-4-14(27)19(32)23-8-15(28)26-13(6-12-7-22-10-25-12)18(31)24-9-16(29)30/h7,10-11,13-14,17H,3-6,8-9,21H2,1-2H3,(H,22,25)(H,23,32)(H,24,31)(H,26,28)(H,29,30)/t13-,14-,17-/m0/s1
• InChIKey: PKQOVEHVKJNHLP-ZQIUZPCESA-N
• XLogP: -2.27
• TPSA: 199.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid (CID 175723686) is 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid is CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid?

The InChIKey is PKQOVEHVKJNHLP-ZQIUZPCESA-N. The full InChI is InChI=1S/C20H31N7O6/c1-11(2)17(21)20(33)27-5-3-4-14(27)19(32)23-8-15(28)26-13(6-12-7-22-10-25-12)18(31)24-9-16(29)30/h7,10-11,13-14,17H,3-6,8-9,21H2,1-2H3,(H,22,25)(H,23,32)(H,24,31)(H,26,28)(H,29,30)/t13-,14-,17-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid?

2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid has a molecular weight of 465.51 g/mol, XLogP of -2.27, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 175723686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).