N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-hydroxydecanamide

C27H52N4O5 — CID 78333409

About N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-hydroxydecanamide

N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-hydroxydecanamide (PubChem CID 78333409) has the molecular formula C27H52N4O5 and a molecular weight of 512.74 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-hydroxydecanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-hydroxydecanamide
• PubChem CID: 78333409
• Molecular Formula: C27H52N4O5
• Molecular Weight: 512.74 g/mol
• Exact Mass: 512.39
• IUPAC Name: N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-hydroxydecanamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCCCCCO)C(=O)NCCC1CCCCC1
• InChI: InChI=1S/C27H52N4O5/c28-18-11-10-15-23(26(35)29-19-17-22-13-7-6-8-14-22)31-27(36)24(21-33)30-25(34)16-9-4-2-1-3-5-12-20-32/h22-24,32-33H,1-21,28H2,(H,29,35)(H,30,34)(H,31,36)/t23-,24-/m0/s1
• InChIKey: WOFDCVFMMXKBIZ-ZEQRLZLVSA-N
• XLogP: 2.28
• TPSA: 153.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-hydroxydecanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-hydroxydecanamide (CID 78333409) is N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-hydroxydecanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-hydroxydecanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-hydroxydecanamide is NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCCCCCO)C(=O)NCCC1CCCCC1.

What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-hydroxydecanamide?

The InChIKey is WOFDCVFMMXKBIZ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H52N4O5/c28-18-11-10-15-23(26(35)29-19-17-22-13-7-6-8-14-22)31-27(36)24(21-33)30-25(34)16-9-4-2-1-3-5-12-20-32/h22-24,32-33H,1-21,28H2,(H,29,35)(H,30,34)(H,31,36)/t23-,24-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-hydroxydecanamide?

N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-hydroxydecanamide has a molecular weight of 512.74 g/mol, XLogP of 2.28, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-hydroxydecanamide is sourced from PubChem (CID 78333409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).