(2S)-6-amino-2-[[2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]phenyl]acetyl]amino]hexanoic acid;methane

C28H36N4O7 — CID 161045151

About (2S)-6-amino-2-[[2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]phenyl]acetyl]amino]hexanoic acid;methane

(2S)-6-amino-2-[[2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]phenyl]acetyl]amino]hexanoic acid;methane (PubChem CID 161045151) has the molecular formula C28H36N4O7 and a molecular weight of 540.62 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]phenyl]acetyl]amino]hexanoic acid;methane.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]phenyl]acetyl]amino]hexanoic acid;methane
• PubChem CID: 161045151
• Molecular Formula: C28H36N4O7
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.26
• IUPAC Name: (2S)-6-amino-2-[[2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]phenyl]acetyl]amino]hexanoic acid;methane
• SMILES: C.C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CC(=O)N[C@@H](CCCCN)C(=O)O)cc2)cc1)C(=O)NO
• InChI: InChI=1S/C27H32N4O7.CH4/c1-17(32)24(26(35)31-38)30-25(34)21-13-11-19(12-14-21)6-5-18-7-9-20(10-8-18)16-23(33)29-22(27(36)37)4-2-3-15-28;/h7-14,17,22,24,32,38H,2-4,15-16,28H2,1H3,(H,29,33)(H,30,34)(H,31,35)(H,36,37);1H4/t17-,22+,24+;/m1./s1
• InChIKey: UBKGMEXTUWKTLJ-HVTMGHLQSA-N
• XLogP: 0.95
• TPSA: 191.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]phenyl]acetyl]amino]hexanoic acid;methane?

The IUPAC name of (2S)-6-amino-2-[[2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]phenyl]acetyl]amino]hexanoic acid;methane (CID 161045151) is (2S)-6-amino-2-[[2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]phenyl]acetyl]amino]hexanoic acid;methane.

What is the SMILES notation for (2S)-6-amino-2-[[2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]phenyl]acetyl]amino]hexanoic acid;methane?

The canonical SMILES for (2S)-6-amino-2-[[2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]phenyl]acetyl]amino]hexanoic acid;methane is C.C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CC(=O)N[C@@H](CCCCN)C(=O)O)cc2)cc1)C(=O)NO.

What is the InChIKey of (2S)-6-amino-2-[[2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]phenyl]acetyl]amino]hexanoic acid;methane?

The InChIKey is UBKGMEXTUWKTLJ-HVTMGHLQSA-N. The full InChI is InChI=1S/C27H32N4O7.CH4/c1-17(32)24(26(35)31-38)30-25(34)21-13-11-19(12-14-21)6-5-18-7-9-20(10-8-18)16-23(33)29-22(27(36)37)4-2-3-15-28;/h7-14,17,22,24,32,38H,2-4,15-16,28H2,1H3,(H,29,33)(H,30,34)(H,31,35)(H,36,37);1H4/t17-,22+,24+;/m1./s1.

What are the key properties of (2S)-6-amino-2-[[2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]phenyl]acetyl]amino]hexanoic acid;methane?

(2S)-6-amino-2-[[2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]phenyl]acetyl]amino]hexanoic acid;methane has a molecular weight of 540.62 g/mol, XLogP of 0.95, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]carbamoyl]phenyl]ethynyl]phenyl]acetyl]amino]hexanoic acid;methane is sourced from PubChem (CID 161045151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).