(2R)-N-[(2S)-1-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C29H44N6O11 — CID 59770638

About (2R)-N-[(2S)-1-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

(2R)-N-[(2S)-1-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 59770638) has the molecular formula C29H44N6O11 and a molecular weight of 652.70 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
• PubChem CID: 59770638
• Molecular Formula: C29H44N6O11
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.31
• IUPAC Name: (2R)-N-[(2S)-1-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
• InChI: InChI=1S/C29H44N6O11/c1-15(2)9-18(11-21(38)35-45)27(43)33-19(10-17-7-5-4-6-8-17)28(44)31-12-22(39)30-13-23(40)34-29-24(32-16(3)37)26(42)25(41)20(14-36)46-29/h4-8,15,18-20,24-26,29,36,41-42,45H,9-14H2,1-3H3,(H,30,39)(H,31,44)(H,32,37)(H,33,43)(H,34,40)(H,35,38)/t18-,19+,20-,24-,25-,26-,29-/m1/s1
• InChIKey: KDNGXBMOWUQSGA-ZLRUNIJSSA-N
• XLogP: -3.44
• TPSA: 264.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.70
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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)-N-[(2S)-1-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The IUPAC name of (2R)-N-[(2S)-1-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 59770638) is (2R)-N-[(2S)-1-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The canonical SMILES for (2R)-N-[(2S)-1-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C.

What is the InChIKey of (2R)-N-[(2S)-1-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The InChIKey is KDNGXBMOWUQSGA-ZLRUNIJSSA-N. The full InChI is InChI=1S/C29H44N6O11/c1-15(2)9-18(11-21(38)35-45)27(43)33-19(10-17-7-5-4-6-8-17)28(44)31-12-22(39)30-13-23(40)34-29-24(32-16(3)37)26(42)25(41)20(14-36)46-29/h4-8,15,18-20,24-26,29,36,41-42,45H,9-14H2,1-3H3,(H,30,39)(H,31,44)(H,32,37)(H,33,43)(H,34,40)(H,35,38)/t18-,19+,20-,24-,25-,26-,29-/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

(2R)-N-[(2S)-1-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 652.70 g/mol, XLogP of -3.44, 16 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 59770638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).