(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid

C27H52N4O5 — CID 46865227

About (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid

(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 46865227) has the molecular formula C27H52N4O5 and a molecular weight of 512.74 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
• PubChem CID: 46865227
• Molecular Formula: C27H52N4O5
• Molecular Weight: 512.74 g/mol
• Exact Mass: 512.39
• IUPAC Name: (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C27H52N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(32)30-23(19-20-25(33)34)27(36)31-22(26(29)35)17-15-16-21-28/h22-23H,2-21,28H2,1H3,(H2,29,35)(H,30,32)(H,31,36)(H,33,34)/t22-,23-/m0/s1
• InChIKey: BZMZGZSECSDEFN-GOTSBHOMSA-N
• XLogP: 3.92
• TPSA: 164.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid (CID 46865227) is (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid?

The InChIKey is BZMZGZSECSDEFN-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H52N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(32)30-23(19-20-25(33)34)27(36)31-22(26(29)35)17-15-16-21-28/h22-23H,2-21,28H2,1H3,(H2,29,35)(H,30,32)(H,31,36)(H,33,34)/t22-,23-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid?

(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 512.74 g/mol, XLogP of 3.92, 25 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 46865227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).