(2R,5S)-5-[[(2S,5S)-5-[[(5S)-5-amino-7-methyl-4-oxooctanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-[4-(methylamino)butyl]-4-oxohexanoic acid

C30H54N4O9 — CID 158927562

About (2R,5S)-5-[[(2S,5S)-5-[[(5S)-5-amino-7-methyl-4-oxooctanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-[4-(methylamino)butyl]-4-oxohexanoic acid

(2R,5S)-5-[[(2S,5S)-5-[[(5S)-5-amino-7-methyl-4-oxooctanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-[4-(methylamino)butyl]-4-oxohexanoic acid (PubChem CID 158927562) has the molecular formula C30H54N4O9 and a molecular weight of 614.78 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S,5S)-5-[[(5S)-5-amino-7-methyl-4-oxooctanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-[4-(methylamino)butyl]-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S,5S)-5-[[(5S)-5-amino-7-methyl-4-oxooctanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-[4-(methylamino)butyl]-4-oxohexanoic acid
• PubChem CID: 158927562
• Molecular Formula: C30H54N4O9
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.39
• IUPAC Name: (2R,5S)-5-[[(2S,5S)-5-[[(5S)-5-amino-7-methyl-4-oxooctanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-[4-(methylamino)butyl]-4-oxohexanoic acid
• SMILES: CNCCCC[C@H](CC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)[C@@H](N)CC(C)C)C(=O)O
• InChI: InChI=1S/C30H54N4O9/c1-18(2)12-22(31)25(37)9-10-28(40)33-23(13-19(3)4)26(38)15-21(16-35)29(41)34-24(17-36)27(39)14-20(30(42)43)8-6-7-11-32-5/h18-24,32,35-36H,6-17,31H2,1-5H3,(H,33,40)(H,34,41)(H,42,43)/t20-,21+,22+,23+,24+/m1/s1
• InChIKey: KQEBHNKGANVBDF-DFWAIWNTSA-N
• XLogP: 0.33
• TPSA: 225.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S,5S)-5-[[(5S)-5-amino-7-methyl-4-oxooctanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-[4-(methylamino)butyl]-4-oxohexanoic acid?

The IUPAC name of (2R,5S)-5-[[(2S,5S)-5-[[(5S)-5-amino-7-methyl-4-oxooctanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-[4-(methylamino)butyl]-4-oxohexanoic acid (CID 158927562) is (2R,5S)-5-[[(2S,5S)-5-[[(5S)-5-amino-7-methyl-4-oxooctanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-[4-(methylamino)butyl]-4-oxohexanoic acid.

What is the SMILES notation for (2R,5S)-5-[[(2S,5S)-5-[[(5S)-5-amino-7-methyl-4-oxooctanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-[4-(methylamino)butyl]-4-oxohexanoic acid?

The canonical SMILES for (2R,5S)-5-[[(2S,5S)-5-[[(5S)-5-amino-7-methyl-4-oxooctanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-[4-(methylamino)butyl]-4-oxohexanoic acid is CNCCCC[C@H](CC(=O)[C@H](CO)NC(=O)[C@H](CO)CC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)[C@@H](N)CC(C)C)C(=O)O.

What is the InChIKey of (2R,5S)-5-[[(2S,5S)-5-[[(5S)-5-amino-7-methyl-4-oxooctanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-[4-(methylamino)butyl]-4-oxohexanoic acid?

The InChIKey is KQEBHNKGANVBDF-DFWAIWNTSA-N. The full InChI is InChI=1S/C30H54N4O9/c1-18(2)12-22(31)25(37)9-10-28(40)33-23(13-19(3)4)26(38)15-21(16-35)29(41)34-24(17-36)27(39)14-20(30(42)43)8-6-7-11-32-5/h18-24,32,35-36H,6-17,31H2,1-5H3,(H,33,40)(H,34,41)(H,42,43)/t20-,21+,22+,23+,24+/m1/s1.

What are the key properties of (2R,5S)-5-[[(2S,5S)-5-[[(5S)-5-amino-7-methyl-4-oxooctanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-[4-(methylamino)butyl]-4-oxohexanoic acid?

(2R,5S)-5-[[(2S,5S)-5-[[(5S)-5-amino-7-methyl-4-oxooctanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-[4-(methylamino)butyl]-4-oxohexanoic acid has a molecular weight of 614.78 g/mol, XLogP of 0.33, 25 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S,5S)-5-[[(5S)-5-amino-7-methyl-4-oxooctanoyl]amino]-2-(hydroxymethyl)-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-[4-(methylamino)butyl]-4-oxohexanoic acid is sourced from PubChem (CID 158927562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).