[2-[1-[4-(dihydroxyamino)oxybutanoyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 4-(dihydroxyamino)oxybutanoate

C36H52N8O13 — CID 70285672

About [2-[1-[4-(dihydroxyamino)oxybutanoyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 4-(dihydroxyamino)oxybutanoate

[2-[1-[4-(dihydroxyamino)oxybutanoyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 4-(dihydroxyamino)oxybutanoate (PubChem CID 70285672) has the molecular formula C36H52N8O13 and a molecular weight of 804.85 g/mol. Its IUPAC name is [2-[1-[4-(dihydroxyamino)oxybutanoyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 4-(dihydroxyamino)oxybutanoate.

Molecular Properties

• Compound Name: [2-[1-[4-(dihydroxyamino)oxybutanoyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 4-(dihydroxyamino)oxybutanoate
• PubChem CID: 70285672
• Molecular Formula: C36H52N8O13
• Molecular Weight: 804.85 g/mol
• Exact Mass: 804.37
• IUPAC Name: [2-[1-[4-(dihydroxyamino)oxybutanoyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 4-(dihydroxyamino)oxybutanoate
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)CCCON(O)O)C(CC(OC(=O)CCCON(O)O)c4nn[nH]n4)CC3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C36H52N8O13/c1-51-16-5-14-41-15-19-53-31-13-8-25(20-30(31)41)24-54-33-23-42(34(45)6-3-17-55-43(47)48)27(21-29(33)26-9-11-28(52-2)12-10-26)22-32(36-37-39-40-38-36)57-35(46)7-4-18-56-44(49)50/h8-13,20,27,29,32-33,47-50H,3-7,14-19,21-24H2,1-2H3,(H,37,38,39,40)
• InChIKey: NYCAYBBVPWJEDD-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 247.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.85
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-(dihydroxyamino)oxybutanoyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 4-(dihydroxyamino)oxybutanoate?

The IUPAC name of [2-[1-[4-(dihydroxyamino)oxybutanoyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 4-(dihydroxyamino)oxybutanoate (CID 70285672) is [2-[1-[4-(dihydroxyamino)oxybutanoyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 4-(dihydroxyamino)oxybutanoate.

What is the SMILES notation for [2-[1-[4-(dihydroxyamino)oxybutanoyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 4-(dihydroxyamino)oxybutanoate?

The canonical SMILES for [2-[1-[4-(dihydroxyamino)oxybutanoyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 4-(dihydroxyamino)oxybutanoate is COCCCN1CCOc2ccc(COC3CN(C(=O)CCCON(O)O)C(CC(OC(=O)CCCON(O)O)c4nn[nH]n4)CC3c3ccc(OC)cc3)cc21.

What is the InChIKey of [2-[1-[4-(dihydroxyamino)oxybutanoyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 4-(dihydroxyamino)oxybutanoate?

The InChIKey is NYCAYBBVPWJEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N8O13/c1-51-16-5-14-41-15-19-53-31-13-8-25(20-30(31)41)24-54-33-23-42(34(45)6-3-17-55-43(47)48)27(21-29(33)26-9-11-28(52-2)12-10-26)22-32(36-37-39-40-38-36)57-35(46)7-4-18-56-44(49)50/h8-13,20,27,29,32-33,47-50H,3-7,14-19,21-24H2,1-2H3,(H,37,38,39,40).

What are the key properties of [2-[1-[4-(dihydroxyamino)oxybutanoyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 4-(dihydroxyamino)oxybutanoate?

[2-[1-[4-(dihydroxyamino)oxybutanoyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 4-(dihydroxyamino)oxybutanoate has a molecular weight of 804.85 g/mol, XLogP of 2.97, 23 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[4-(dihydroxyamino)oxybutanoyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-1-(2H-tetrazol-5-yl)ethyl] 4-(dihydroxyamino)oxybutanoate is sourced from PubChem (CID 70285672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).