2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C29H37N5O7 — CID 18301449

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18301449) has the molecular formula C29H37N5O7 and a molecular weight of 567.64 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18301449
• Molecular Formula: C29H37N5O7
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.27
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C29H37N5O7/c1-16(2)11-21(30)26(37)32-23(13-18-14-31-22-6-4-3-5-20(18)22)27(38)34-25(15-35)28(39)33-24(29(40)41)12-17-7-9-19(36)10-8-17/h3-10,14,16,21,23-25,31,35-36H,11-13,15,30H2,1-2H3,(H,32,37)(H,33,39)(H,34,38)(H,40,41)
• InChIKey: BZMPFBLSRQEFPP-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 206.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18301449) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

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

The InChIKey is BZMPFBLSRQEFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O7/c1-16(2)11-21(30)26(37)32-23(13-18-14-31-22-6-4-3-5-20(18)22)27(38)34-25(15-35)28(39)33-24(29(40)41)12-17-7-9-19(36)10-8-17/h3-10,14,16,21,23-25,31,35-36H,11-13,15,30H2,1-2H3,(H,32,37)(H,33,39)(H,34,38)(H,40,41).

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 567.64 g/mol, XLogP of 0.56, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18301449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).