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

C28H41N5O5 — CID 18298390

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

1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18298390) has the molecular formula C28H41N5O5 and a molecular weight of 527.67 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18298390
• Molecular Formula: C28H41N5O5
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.31
• IUPAC Name: 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)CC
• InChI: InChI=1S/C28H41N5O5/c1-5-16(3)23(29)26(35)31-21(14-18-15-30-20-11-8-7-10-19(18)20)25(34)32-24(17(4)6-2)27(36)33-13-9-12-22(33)28(37)38/h7-8,10-11,15-17,21-24,30H,5-6,9,12-14,29H2,1-4H3,(H,31,35)(H,32,34)(H,37,38)
• InChIKey: PENGXZJZKUQNFR-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 157.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 18298390) is 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is PENGXZJZKUQNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O5/c1-5-16(3)23(29)26(35)31-21(14-18-15-30-20-11-8-7-10-19(18)20)25(34)32-24(17(4)6-2)27(36)33-13-9-12-22(33)28(37)38/h7-8,10-11,15-17,21-24,30H,5-6,9,12-14,29H2,1-4H3,(H,31,35)(H,32,34)(H,37,38).

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

1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 527.67 g/mol, XLogP of 2.18, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18298390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).