(2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid

C17H31N5O7 — CID 51351698

About (2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid

(2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid (PubChem CID 51351698) has the molecular formula C17H31N5O7 and a molecular weight of 417.46 g/mol. Its IUPAC name is (2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 51351698
• Molecular Formula: C17H31N5O7
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.22
• IUPAC Name: (2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)O
• InChI: InChI=1S/C17H31N5O7/c1-9(19)14(24)22-12(17(28)29)6-7-13(23)21-11(5-3-4-8-18)15(25)20-10(2)16(26)27/h9-12H,3-8,18-19H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)(H,28,29)/t9-,10+,11-,12+/m0/s1
• InChIKey: XJIDMERGIYRDKC-WHOHXGKFSA-N
• XLogP: -2.11
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid (CID 51351698) is (2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid is C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid?

The InChIKey is XJIDMERGIYRDKC-WHOHXGKFSA-N. The full InChI is InChI=1S/C17H31N5O7/c1-9(19)14(24)22-12(17(28)29)6-7-13(23)21-11(5-3-4-8-18)15(25)20-10(2)16(26)27/h9-12H,3-8,18-19H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)(H,28,29)/t9-,10+,11-,12+/m0/s1.

What are the key properties of (2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid?

(2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 417.46 g/mol, XLogP of -2.11, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 51351698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).