[(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate

C29H53N3O7 — CID 146266272

About [(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate

[(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate (PubChem CID 146266272) has the molecular formula C29H53N3O7 and a molecular weight of 555.76 g/mol. Its IUPAC name is [(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate.

Molecular Properties

• Compound Name: [(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate
• PubChem CID: 146266272
• Molecular Formula: C29H53N3O7
• Molecular Weight: 555.76 g/mol
• Exact Mass: 555.39
• IUPAC Name: [(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate
• SMILES: COC1C(OC(=O)N[C@@H](COC(=O)NCCCCCCN)C(C)C)CCC2(CO2)C1C(C)(C)OCC=C(C)C
• InChI: InChI=1S/C29H53N3O7/c1-20(2)13-17-37-28(5,6)25-24(35-7)23(12-14-29(25)19-38-29)39-27(34)32-22(21(3)4)18-36-26(33)31-16-11-9-8-10-15-30/h13,21-25H,8-12,14-19,30H2,1-7H3,(H,31,33)(H,32,34)/t22-,23?,24?,25?,29?/m0/s1
• InChIKey: NWXMVEHOYRTJRI-NYEMYMPXSA-N
• XLogP: 4.31
• TPSA: 133.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.76
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate?

The IUPAC name of [(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate (CID 146266272) is [(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate.

What is the SMILES notation for [(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate?

The canonical SMILES for [(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate is COC1C(OC(=O)N[C@@H](COC(=O)NCCCCCCN)C(C)C)CCC2(CO2)C1C(C)(C)OCC=C(C)C.

What is the InChIKey of [(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate?

The InChIKey is NWXMVEHOYRTJRI-NYEMYMPXSA-N. The full InChI is InChI=1S/C29H53N3O7/c1-20(2)13-17-37-28(5,6)25-24(35-7)23(12-14-29(25)19-38-29)39-27(34)32-22(21(3)4)18-36-26(33)31-16-11-9-8-10-15-30/h13,21-25H,8-12,14-19,30H2,1-7H3,(H,31,33)(H,32,34)/t22-,23?,24?,25?,29?/m0/s1.

What are the key properties of [(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate?

[(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate has a molecular weight of 555.76 g/mol, XLogP of 4.31, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate is sourced from PubChem (CID 146266272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).