2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C25H36N6O7 — CID 18482951

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18482951) has the molecular formula C25H36N6O7 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18482951
• Molecular Formula: C25H36N6O7
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.26
• IUPAC Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CCC(C)C(NC(=O)C(CO)NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H36N6O7/c1-3-13(2)21(31-23(35)19(12-32)30-22(34)16(26)8-9-20(27)33)24(36)29-18(25(37)38)10-14-11-28-17-7-5-4-6-15(14)17/h4-7,11,13,16,18-19,21,28,32H,3,8-10,12,26H2,1-2H3,(H2,27,33)(H,29,36)(H,30,34)(H,31,35)(H,37,38)
• InChIKey: WJYKVERMGKQTFI-UHFFFAOYSA-N
• XLogP: -1.12
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18482951) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCC(C)C(NC(=O)C(CO)NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is WJYKVERMGKQTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O7/c1-3-13(2)21(31-23(35)19(12-32)30-22(34)16(26)8-9-20(27)33)24(36)29-18(25(37)38)10-14-11-28-17-7-5-4-6-15(14)17/h4-7,11,13,16,18-19,21,28,32H,3,8-10,12,26H2,1-2H3,(H2,27,33)(H,29,36)(H,30,34)(H,31,35)(H,37,38).

What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 532.60 g/mol, XLogP of -1.12, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18482951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).