5-[[3-[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid

C21H31N7O9S — CID 72949523

About 5-[[3-[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid

5-[[3-[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid (PubChem CID 72949523) has the molecular formula C21H31N7O9S and a molecular weight of 557.59 g/mol. Its IUPAC name is 5-[[3-[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
• PubChem CID: 72949523
• Molecular Formula: C21H31N7O9S
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.19
• IUPAC Name: 5-[[3-[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
• SMILES: CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C21H31N7O9S/c1-11(29)24-5-4-17(31)27-14(6-12-7-23-10-26-12)21(37)38-9-15(19(34)25-8-18(32)33)28-16(30)3-2-13(22)20(35)36/h7,10,13-15H,2-6,8-9,22H2,1H3,(H,23,26)(H,24,29)(H,25,34)(H,27,31)(H,28,30)(H,32,33)(H,35,36)/t13?,14-,15?/m0/s1
• InChIKey: CCYRJSVGKHBBIO-SLTAFYQDSA-N
• XLogP: -2.90
• TPSA: 262.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?

The IUPAC name of 5-[[3-[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid (CID 72949523) is 5-[[3-[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid.

What is the SMILES notation for 5-[[3-[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?

The canonical SMILES for 5-[[3-[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid is CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of 5-[[3-[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?

The InChIKey is CCYRJSVGKHBBIO-SLTAFYQDSA-N. The full InChI is InChI=1S/C21H31N7O9S/c1-11(29)24-5-4-17(31)27-14(6-12-7-23-10-26-12)21(37)38-9-15(19(34)25-8-18(32)33)28-16(30)3-2-13(22)20(35)36/h7,10,13-15H,2-6,8-9,22H2,1H3,(H,23,26)(H,24,29)(H,25,34)(H,27,31)(H,28,30)(H,32,33)(H,35,36)/t13?,14-,15?/m0/s1.

What are the key properties of 5-[[3-[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid?

5-[[3-[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid has a molecular weight of 557.59 g/mol, XLogP of -2.90, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[(2S)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid is sourced from PubChem (CID 72949523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).