[(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-heptadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate

C46H73N5O10 — CID 135449523

About [(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-heptadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate

[(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-heptadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate (PubChem CID 135449523) has the molecular formula C46H73N5O10 and a molecular weight of 856.11 g/mol. Its IUPAC name is [(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-heptadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate.

Molecular Properties

• Compound Name: [(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-heptadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
• PubChem CID: 135449523
• Molecular Formula: C46H73N5O10
• Molecular Weight: 856.11 g/mol
• Exact Mass: 855.54
• IUPAC Name: [(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-heptadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
• SMILES: CCCCCCCCCCCCCC/C=C\C(=O)N(O)CCCC[C@H](NC(=O)[C@H]1N=C(c2ccccc2O)O[C@@H]1C)C(=O)O[C@H](CC)[C@H](C)C(=O)N[C@H]1CCCCN(O)C1=O
• InChI: InChI=1S/C46H73N5O10/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-30-40(53)50(58)31-24-23-28-37(48-43(55)41-34(4)60-44(49-41)35-26-20-21-29-38(35)52)46(57)61-39(6-2)33(3)42(54)47-36-27-22-25-32-51(59)45(36)56/h19-21,26,29-30,33-34,36-37,39,41,52,58-59H,5-18,22-25,27-28,31-32H2,1-4H3,(H,47,54)(H,48,55)/b30-19-/t33-,34+,36-,37-,39+,41-/m0/s1
• InChIKey: AOTDJPJGYVKNFX-GWJQFCFGSA-N
• XLogP: 7.29
• TPSA: 207.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.11
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-heptadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate?

The IUPAC name of [(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-heptadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate (CID 135449523) is [(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-heptadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate.

What is the SMILES notation for [(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-heptadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate?

The canonical SMILES for [(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-heptadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate is CCCCCCCCCCCCCC/C=C\C(=O)N(O)CCCC[C@H](NC(=O)[C@H]1N=C(c2ccccc2O)O[C@@H]1C)C(=O)O[C@H](CC)[C@H](C)C(=O)N[C@H]1CCCCN(O)C1=O.

What is the InChIKey of [(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-heptadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate?

The InChIKey is AOTDJPJGYVKNFX-GWJQFCFGSA-N. The full InChI is InChI=1S/C46H73N5O10/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-30-40(53)50(58)31-24-23-28-37(48-43(55)41-34(4)60-44(49-41)35-26-20-21-29-38(35)52)46(57)61-39(6-2)33(3)42(54)47-36-27-22-25-32-51(59)45(36)56/h19-21,26,29-30,33-34,36-37,39,41,52,58-59H,5-18,22-25,27-28,31-32H2,1-4H3,(H,47,54)(H,48,55)/b30-19-/t33-,34+,36-,37-,39+,41-/m0/s1.

What are the key properties of [(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-heptadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate?

[(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-heptadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate has a molecular weight of 856.11 g/mol, XLogP of 7.29, 28 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2-methyl-1-oxopentan-3-yl] (2S)-6-[[(Z)-heptadec-2-enoyl]-hydroxyamino]-2-[[(4S,5R)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate is sourced from PubChem (CID 135449523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).