2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid

C26H39N5O6 — CID 18301091

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 18301091) has the molecular formula C26H39N5O6 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18301091
• Molecular Formula: C26H39N5O6
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.29
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)C)C(C)O
• InChI: InChI=1S/C26H39N5O6/c1-13(2)10-18(27)23(33)31-22(15(5)32)25(35)29-20(24(34)30-21(14(3)4)26(36)37)11-16-12-28-19-9-7-6-8-17(16)19/h6-9,12-15,18,20-22,28,32H,10-11,27H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)
• InChIKey: UCKDTYJAHXPVJE-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 186.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid (CID 18301091) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is UCKDTYJAHXPVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O6/c1-13(2)10-18(27)23(33)31-22(15(5)32)25(35)29-20(24(34)30-21(14(3)4)26(36)37)11-16-12-28-19-9-7-6-8-17(16)19/h6-9,12-15,18,20-22,28,32H,10-11,27H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37).

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 517.63 g/mol, XLogP of 0.66, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18301091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).