4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C21H27N5O8 — CID 18265584

About 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 18265584) has the molecular formula C21H27N5O8 and a molecular weight of 477.47 g/mol. Its IUPAC name is 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 18265584
• Molecular Formula: C21H27N5O8
• Molecular Weight: 477.47 g/mol
• Exact Mass: 477.19
• IUPAC Name: 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C21H27N5O8/c22-13(5-6-18(29)30)19(31)24-9-17(28)25-15(20(32)26-16(10-27)21(33)34)7-11-8-23-14-4-2-1-3-12(11)14/h1-4,8,13,15-16,23,27H,5-7,9-10,22H2,(H,24,31)(H,25,28)(H,26,32)(H,29,30)(H,33,34)
• InChIKey: IEKHXKYGYVGGFG-UHFFFAOYSA-N
• XLogP: -1.93
• TPSA: 223.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.47
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 18265584) is 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

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

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

What is the InChIKey of 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is IEKHXKYGYVGGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O8/c22-13(5-6-18(29)30)19(31)24-9-17(28)25-15(20(32)26-16(10-27)21(33)34)7-11-8-23-14-4-2-1-3-12(11)14/h1-4,8,13,15-16,23,27H,5-7,9-10,22H2,(H,24,31)(H,25,28)(H,26,32)(H,29,30)(H,33,34).

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

4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 477.47 g/mol, XLogP of -1.93, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18265584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).