(2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide

C21H28N4O5 — CID 10093350

About (2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide

(2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide (PubChem CID 10093350) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide
• PubChem CID: 10093350
• Molecular Formula: C21H28N4O5
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.21
• IUPAC Name: (2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
• InChI: InChI=1S/C21H28N4O5/c22-10-4-3-7-17(19(23)27)24-20(28)16(18(26)21(29)25-30)12-13-8-9-14-5-1-2-6-15(14)11-13/h1-2,5-6,8-9,11,16-18,26,30H,3-4,7,10,12,22H2,(H2,23,27)(H,24,28)(H,25,29)/t16-,17+,18+/m1/s1
• InChIKey: HEYVDIZUYLCDGS-SQNIBIBYSA-N
• XLogP: -0.04
• TPSA: 167.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide?

The IUPAC name of (2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide (CID 10093350) is (2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide.

What is the SMILES notation for (2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide?

The canonical SMILES for (2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide is NCCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O.

What is the InChIKey of (2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide?

The InChIKey is HEYVDIZUYLCDGS-SQNIBIBYSA-N. The full InChI is InChI=1S/C21H28N4O5/c22-10-4-3-7-17(19(23)27)24-20(28)16(18(26)21(29)25-30)12-13-8-9-14-5-1-2-6-15(14)11-13/h1-2,5-6,8-9,11,16-18,26,30H,3-4,7,10,12,22H2,(H2,23,27)(H,24,28)(H,25,29)/t16-,17+,18+/m1/s1.

What are the key properties of (2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide?

(2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide has a molecular weight of 416.48 g/mol, XLogP of -0.04, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide is sourced from PubChem (CID 10093350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).