1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C26H35N5O7 — CID 18253503

About 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18253503) has the molecular formula C26H35N5O7 and a molecular weight of 529.59 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18253503
• Molecular Formula: C26H35N5O7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.25
• IUPAC Name: 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CC(=O)O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C26H35N5O7/c1-14(2)10-20(25(36)31-9-5-8-21(31)26(37)38)30-24(35)19(29-23(34)17(27)12-22(32)33)11-15-13-28-18-7-4-3-6-16(15)18/h3-4,6-7,13-14,17,19-21,28H,5,8-12,27H2,1-2H3,(H,29,34)(H,30,35)(H,32,33)(H,37,38)
• InChIKey: PPFNGQMVIUGTPU-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 194.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 18253503) is 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CC(=O)O)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is PPFNGQMVIUGTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O7/c1-14(2)10-20(25(36)31-9-5-8-21(31)26(37)38)30-24(35)19(29-23(34)17(27)12-22(32)33)11-15-13-28-18-7-4-3-6-16(15)18/h3-4,6-7,13-14,17,19-21,28H,5,8-12,27H2,1-2H3,(H,29,34)(H,30,35)(H,32,33)(H,37,38).

What are the key properties of 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 529.59 g/mol, XLogP of 0.60, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18253503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).