(2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid

C22H32N4O13 — CID 134482695

About (2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid

(2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid (PubChem CID 134482695) has the molecular formula C22H32N4O13 and a molecular weight of 560.51 g/mol. Its IUPAC name is (2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
• PubChem CID: 134482695
• Molecular Formula: C22H32N4O13
• Molecular Weight: 560.51 g/mol
• Exact Mass: 560.20
• IUPAC Name: (2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C22H32N4O13/c1-11(28)23-13(20(34)35)4-7-17(30)25-15(22(38)39)6-9-18(31)26-14(21(36)37)5-8-16(29)24-12(19(32)33)3-2-10-27/h10,12-15H,2-9H2,1H3,(H,23,28)(H,24,29)(H,25,30)(H,26,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)/t12-,13-,14-,15-/m0/s1
• InChIKey: CRQBGLDDAMBBMV-AJNGGQMLSA-N
• XLogP: -2.40
• TPSA: 282.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.51
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid (CID 134482695) is (2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?

The InChIKey is CRQBGLDDAMBBMV-AJNGGQMLSA-N. The full InChI is InChI=1S/C22H32N4O13/c1-11(28)23-13(20(34)35)4-7-17(30)25-15(22(38)39)6-9-18(31)26-14(21(36)37)5-8-16(29)24-12(19(32)33)3-2-10-27/h10,12-15H,2-9H2,1H3,(H,23,28)(H,24,29)(H,25,30)(H,26,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)/t12-,13-,14-,15-/m0/s1.

What are the key properties of (2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid?

(2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid has a molecular weight of 560.51 g/mol, XLogP of -2.40, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 134482695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).