3-(dihydroxyamino)oxypropyl 2-[2-[3-(dihydroxyamino)oxypropoxycarbonyloxy]-2-(2H-tetrazol-5-yl)ethyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

C36H52N8O15 — CID 70287159

About 3-(dihydroxyamino)oxypropyl 2-[2-[3-(dihydroxyamino)oxypropoxycarbonyloxy]-2-(2H-tetrazol-5-yl)ethyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate

3-(dihydroxyamino)oxypropyl 2-[2-[3-(dihydroxyamino)oxypropoxycarbonyloxy]-2-(2H-tetrazol-5-yl)ethyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 70287159) has the molecular formula C36H52N8O15 and a molecular weight of 836.85 g/mol. Its IUPAC name is 3-(dihydroxyamino)oxypropyl 2-[2-[3-(dihydroxyamino)oxypropoxycarbonyloxy]-2-(2H-tetrazol-5-yl)ethyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-(dihydroxyamino)oxypropyl 2-[2-[3-(dihydroxyamino)oxypropoxycarbonyloxy]-2-(2H-tetrazol-5-yl)ethyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 70287159
• Molecular Formula: C36H52N8O15
• Molecular Weight: 836.85 g/mol
• Exact Mass: 836.36
• IUPAC Name: 3-(dihydroxyamino)oxypropyl 2-[2-[3-(dihydroxyamino)oxypropoxycarbonyloxy]-2-(2H-tetrazol-5-yl)ethyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)OCCCON(O)O)C(CC(OC(=O)OCCCON(O)O)c4nn[nH]n4)CC3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C36H52N8O15/c1-51-14-3-12-41-13-19-53-31-11-6-25(20-30(31)41)24-56-33-23-42(35(45)54-15-4-17-57-43(47)48)27(21-29(33)26-7-9-28(52-2)10-8-26)22-32(34-37-39-40-38-34)59-36(46)55-16-5-18-58-44(49)50/h6-11,20,27,29,32-33,47-50H,3-5,12-19,21-24H2,1-2H3,(H,37,38,39,40)
• InChIKey: RZHBAEZHGYWEBV-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 265.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.85
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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 3-(dihydroxyamino)oxypropyl 2-[2-[3-(dihydroxyamino)oxypropoxycarbonyloxy]-2-(2H-tetrazol-5-yl)ethyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of 3-(dihydroxyamino)oxypropyl 2-[2-[3-(dihydroxyamino)oxypropoxycarbonyloxy]-2-(2H-tetrazol-5-yl)ethyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate (CID 70287159) is 3-(dihydroxyamino)oxypropyl 2-[2-[3-(dihydroxyamino)oxypropoxycarbonyloxy]-2-(2H-tetrazol-5-yl)ethyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate.

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

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

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

The InChIKey is RZHBAEZHGYWEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N8O15/c1-51-14-3-12-41-13-19-53-31-11-6-25(20-30(31)41)24-56-33-23-42(35(45)54-15-4-17-57-43(47)48)27(21-29(33)26-7-9-28(52-2)10-8-26)22-32(34-37-39-40-38-34)59-36(46)55-16-5-18-58-44(49)50/h6-11,20,27,29,32-33,47-50H,3-5,12-19,21-24H2,1-2H3,(H,37,38,39,40).

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

3-(dihydroxyamino)oxypropyl 2-[2-[3-(dihydroxyamino)oxypropoxycarbonyloxy]-2-(2H-tetrazol-5-yl)ethyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 836.85 g/mol, XLogP of 3.41, 23 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dihydroxyamino)oxypropyl 2-[2-[3-(dihydroxyamino)oxypropoxycarbonyloxy]-2-(2H-tetrazol-5-yl)ethyl]-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 70287159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).