[(5S)-5-amino-6-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium

C20H34N7O8+ — CID 176508672

About [(5S)-5-amino-6-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium

[(5S)-5-amino-6-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium (PubChem CID 176508672) has the molecular formula C20H34N7O8+ and a molecular weight of 500.53 g/mol. Its IUPAC name is [(5S)-5-amino-6-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium.

Molecular Properties

• Compound Name: [(5S)-5-amino-6-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium
• PubChem CID: 176508672
• Molecular Formula: C20H34N7O8+
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.25
• IUPAC Name: [(5S)-5-amino-6-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H33N7O8/c1-10(28)16(19(33)26-14(20(34)35)7-15(29)30)27-18(32)13(6-11-8-23-9-24-11)25-17(31)12(22)4-2-3-5-21/h8-10,12-14,16,28H,2-7,21-22H2,1H3,(H,23,24)(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35)/p+1/t10-,12+,13+,14+,16+/m1/s1
• InChIKey: BHOFWUGYWYPKDA-NINOMIRCSA-O
• XLogP: -3.91
• TPSA: 264.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-amino-6-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium?

The IUPAC name of [(5S)-5-amino-6-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium (CID 176508672) is [(5S)-5-amino-6-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium.

What is the SMILES notation for [(5S)-5-amino-6-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium?

The canonical SMILES for [(5S)-5-amino-6-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium is C[C@@H](O)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of [(5S)-5-amino-6-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium?

The InChIKey is BHOFWUGYWYPKDA-NINOMIRCSA-O. The full InChI is InChI=1S/C20H33N7O8/c1-10(28)16(19(33)26-14(20(34)35)7-15(29)30)27-18(32)13(6-11-8-23-9-24-11)25-17(31)12(22)4-2-3-5-21/h8-10,12-14,16,28H,2-7,21-22H2,1H3,(H,23,24)(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35)/p+1/t10-,12+,13+,14+,16+/m1/s1.

What are the key properties of [(5S)-5-amino-6-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium?

[(5S)-5-amino-6-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium has a molecular weight of 500.53 g/mol, XLogP of -3.91, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-amino-6-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]azanium is sourced from PubChem (CID 176508672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).