2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

C28H42N6O6 — CID 18301261

About 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid (PubChem CID 18301261) has the molecular formula C28H42N6O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18301261
• Molecular Formula: C28H42N6O6
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.32
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CC(C)C)C(=O)O
• InChI: InChI=1S/C28H42N6O6/c1-5-16(4)24(28(39)40)34-26(37)21(10-11-23(30)35)32-27(38)22(33-25(36)19(29)12-15(2)3)13-17-14-31-20-9-7-6-8-18(17)20/h6-9,14-16,19,21-22,24,31H,5,10-13,29H2,1-4H3,(H2,30,35)(H,32,38)(H,33,36)(H,34,37)(H,39,40)
• InChIKey: BVELFGXIINJAFY-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 209.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid (CID 18301261) is 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CC(C)C)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

The InChIKey is BVELFGXIINJAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O6/c1-5-16(4)24(28(39)40)34-26(37)21(10-11-23(30)35)32-27(38)22(33-25(36)19(29)12-15(2)3)13-17-14-31-20-9-7-6-8-18(17)20/h6-9,14-16,19,21-22,24,31H,5,10-13,29H2,1-4H3,(H2,30,35)(H,32,38)(H,33,36)(H,34,37)(H,39,40).

What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?

2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 558.68 g/mol, XLogP of 0.93, 16 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18301261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).