(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid

C18H23N5O8 — CID 75203111

About (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid (PubChem CID 75203111) has the molecular formula C18H23N5O8 and a molecular weight of 437.41 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid
• PubChem CID: 75203111
• Molecular Formula: C18H23N5O8
• Molecular Weight: 437.41 g/mol
• Exact Mass: 437.15
• IUPAC Name: (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)[C@H]1CC(=O)N([C@@H](Cc2cnc[nH]2)C(=O)O)C1=O
• InChI: InChI=1S/C18H23N5O8/c1-8(19)16(28)22-11(2-3-14(25)26)15(27)10-5-13(24)23(17(10)29)12(18(30)31)4-9-6-20-7-21-9/h6-8,10-12H,2-5,19H2,1H3,(H,20,21)(H,22,28)(H,25,26)(H,30,31)/t8-,10+,11-,12-/m0/s1
• InChIKey: WFOZLEQNCMYHDB-IELRGYKMSA-N
• XLogP: -1.95
• TPSA: 212.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.41
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid (CID 75203111) is (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid is C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)[C@H]1CC(=O)N([C@@H](Cc2cnc[nH]2)C(=O)O)C1=O.

What is the InChIKey of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid?

The InChIKey is WFOZLEQNCMYHDB-IELRGYKMSA-N. The full InChI is InChI=1S/C18H23N5O8/c1-8(19)16(28)22-11(2-3-14(25)26)15(27)10-5-13(24)23(17(10)29)12(18(30)31)4-9-6-20-7-21-9/h6-8,10-12H,2-5,19H2,1H3,(H,20,21)(H,22,28)(H,25,26)(H,30,31)/t8-,10+,11-,12-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid has a molecular weight of 437.41 g/mol, XLogP of -1.95, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 75203111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).