5-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid

C18H31N5O9 — CID 18248719

About 5-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid

5-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid (PubChem CID 18248719) has the molecular formula C18H31N5O9 and a molecular weight of 461.47 g/mol. Its IUPAC name is 5-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid
• PubChem CID: 18248719
• Molecular Formula: C18H31N5O9
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.21
• IUPAC Name: 5-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid
• SMILES: CC(NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C18H31N5O9/c1-9(18(31)32)21-16(29)11(4-2-3-7-19)23-17(30)12(5-6-13(24)25)22-15(28)10(20)8-14(26)27/h9-12H,2-8,19-20H2,1H3,(H,21,29)(H,22,28)(H,23,30)(H,24,25)(H,26,27)(H,31,32)
• InChIKey: SAHYNIUSNBPLCO-UHFFFAOYSA-N
• XLogP: -2.66
• TPSA: 251.24 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	461.47
LogP ≤ 5	-2.66
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 5-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid (CID 18248719) is 5-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid?

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

What is the InChIKey of 5-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid?

The InChIKey is SAHYNIUSNBPLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O9/c1-9(18(31)32)21-16(29)11(4-2-3-7-19)23-17(30)12(5-6-13(24)25)22-15(28)10(20)8-14(26)27/h9-12H,2-8,19-20H2,1H3,(H,21,29)(H,22,28)(H,23,30)(H,24,25)(H,26,27)(H,31,32).

What are the key properties of 5-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid?

5-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid has a molecular weight of 461.47 g/mol, XLogP of -2.66, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-amino-1-(1-carboxyethylamino)-1-oxohexan-2-yl]amino]-4-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18248719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).