4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid

C28H33N5O8 — CID 18744012

About 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid

4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid (PubChem CID 18744012) has the molecular formula C28H33N5O8 and a molecular weight of 567.60 g/mol. Its IUPAC name is 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
• PubChem CID: 18744012
• Molecular Formula: C28H33N5O8
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.23
• IUPAC Name: 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
• SMILES: NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C28H33N5O8/c29-19(15-34)25(37)32-22(13-17-14-30-20-9-5-4-8-18(17)20)27(39)31-21(10-11-24(35)36)26(38)33-23(28(40)41)12-16-6-2-1-3-7-16/h1-9,14,19,21-23,30,34H,10-13,15,29H2,(H,31,39)(H,32,37)(H,33,38)(H,35,36)(H,40,41)
• InChIKey: FQCUSXDPLASEEV-UHFFFAOYSA-N
• XLogP: -0.32
• TPSA: 223.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid (CID 18744012) is 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid is NC(CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?

The InChIKey is FQCUSXDPLASEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O8/c29-19(15-34)25(37)32-22(13-17-14-30-20-9-5-4-8-18(17)20)27(39)31-21(10-11-24(35)36)26(38)33-23(28(40)41)12-16-6-2-1-3-7-16/h1-9,14,19,21-23,30,34H,10-13,15,29H2,(H,31,39)(H,32,37)(H,33,38)(H,35,36)(H,40,41).

What are the key properties of 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid?

4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid has a molecular weight of 567.60 g/mol, XLogP of -0.32, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18744012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).