(4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C18H32N6O8 — CID 15088312

About (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 15088312) has the molecular formula C18H32N6O8 and a molecular weight of 460.49 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 15088312
• Molecular Formula: C18H32N6O8
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.23
• IUPAC Name: (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(N)=O
• InChI: InChI=1S/C18H32N6O8/c1-10(26)22-11(4-2-3-7-19)17(31)21-8-14(27)23-12(5-6-15(28)29)18(32)24-13(9-25)16(20)30/h11-13,25H,2-9,19H2,1H3,(H2,20,30)(H,21,31)(H,22,26)(H,23,27)(H,24,32)(H,28,29)/t11-,12-,13-/m0/s1
• InChIKey: CLQLMIIUQYUWBV-AVGNSLFASA-N
• XLogP: -3.95
• TPSA: 243.04 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	460.49
LogP ≤ 5	-3.95
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 (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 15088312) is (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(N)=O.

What is the InChIKey of (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is CLQLMIIUQYUWBV-AVGNSLFASA-N. The full InChI is InChI=1S/C18H32N6O8/c1-10(26)22-11(4-2-3-7-19)17(31)21-8-14(27)23-12(5-6-15(28)29)18(32)24-13(9-25)16(20)30/h11-13,25H,2-9,19H2,1H3,(H2,20,30)(H,21,31)(H,22,26)(H,23,27)(H,24,32)(H,28,29)/t11-,12-,13-/m0/s1.

What are the key properties of (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 460.49 g/mol, XLogP of -3.95, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 15088312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).