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

C25H31N5O11 — CID 18263767

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

4-amino-5-[[3-carboxy-1-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18263767) has the molecular formula C25H31N5O11 and a molecular weight of 577.55 g/mol. Its IUPAC name is 4-amino-5-[[3-carboxy-1-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[3-carboxy-1-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18263767
• Molecular Formula: C25H31N5O11
• Molecular Weight: 577.55 g/mol
• Exact Mass: 577.20
• IUPAC Name: 4-amino-5-[[3-carboxy-1-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H31N5O11/c26-14(5-7-19(31)32)22(37)29-17(10-21(35)36)24(39)28-16(6-8-20(33)34)23(38)30-18(25(40)41)9-12-11-27-15-4-2-1-3-13(12)15/h1-4,11,14,16-18,27H,5-10,26H2,(H,28,39)(H,29,37)(H,30,38)(H,31,32)(H,33,34)(H,35,36)(H,40,41)
• InChIKey: HSNHTFPOEIBWRZ-UHFFFAOYSA-N
• XLogP: -1.22
• TPSA: 278.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.55
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-[[3-carboxy-1-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18263767) is 4-amino-5-[[3-carboxy-1-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is HSNHTFPOEIBWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O11/c26-14(5-7-19(31)32)22(37)29-17(10-21(35)36)24(39)28-16(6-8-20(33)34)23(38)30-18(25(40)41)9-12-11-27-15-4-2-1-3-13(12)15/h1-4,11,14,16-18,27H,5-10,26H2,(H,28,39)(H,29,37)(H,30,38)(H,31,32)(H,33,34)(H,35,36)(H,40,41).

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

4-amino-5-[[3-carboxy-1-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 577.55 g/mol, XLogP of -1.22, 17 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[3-carboxy-1-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18263767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).