4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C19H35N5O8 — CID 22697303

About 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22697303) has the molecular formula C19H35N5O8 and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22697303
• Molecular Formula: C19H35N5O8
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.25
• IUPAC Name: 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H35N5O8/c1-10(2)15(19(31)32)24-18(30)13(9-25)23-17(29)12(5-3-4-8-20)22-16(28)11(21)6-7-14(26)27/h10-13,15,25H,3-9,20-21H2,1-2H3,(H,22,28)(H,23,29)(H,24,30)(H,26,27)(H,31,32)
• InChIKey: SOCHLDSUFHMNMV-UHFFFAOYSA-N
• XLogP: -2.51
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	8
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 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 22697303) is 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(N)CCC(=O)O)C(=O)O.

What is the InChIKey of 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is SOCHLDSUFHMNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O8/c1-10(2)15(19(31)32)24-18(30)13(9-25)23-17(29)12(5-3-4-8-20)22-16(28)11(21)6-7-14(26)27/h10-13,15,25H,3-9,20-21H2,1-2H3,(H,22,28)(H,23,29)(H,24,30)(H,26,27)(H,31,32).

What are the key properties of 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 461.52 g/mol, XLogP of -2.51, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22697303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).