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

C31H55N3O6 — CID 174244851

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

[(2R)-2-[[(3R)-5-methoxy-4-[(2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate (PubChem CID 174244851) has the molecular formula C31H55N3O6 and a molecular weight of 565.80 g/mol. Its IUPAC name is [(2R)-2-[[(3R)-5-methoxy-4-[(2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate.

Molecular Properties

• Compound Name: [(2R)-2-[[(3R)-5-methoxy-4-[(2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate
• PubChem CID: 174244851
• Molecular Formula: C31H55N3O6
• Molecular Weight: 565.80 g/mol
• Exact Mass: 565.41
• IUPAC Name: [(2R)-2-[[(3R)-5-methoxy-4-[(2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-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)CC[C@]2(CO2)C1C1(C)CC[C@@H]1CC=C(C)C
• InChI: InChI=1S/C31H55N3O6/c1-21(2)11-12-23-13-15-30(23,5)27-26(37-6)25(14-16-31(27)20-39-31)40-29(36)34-24(22(3)4)19-38-28(35)33-18-10-8-7-9-17-32/h11,22-27H,7-10,12-20,32H2,1-6H3,(H,33,35)(H,34,36)/t23-,24-,25?,26?,27?,30?,31-/m0/s1
• InChIKey: SNPSYVJYRYKWAQ-QDMLETMSSA-N
• XLogP: 5.32
• TPSA: 124.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.80
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[(3R)-5-methoxy-4-[(2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate?

The IUPAC name of [(2R)-2-[[(3R)-5-methoxy-4-[(2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate (CID 174244851) is [(2R)-2-[[(3R)-5-methoxy-4-[(2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate.

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

The canonical SMILES for [(2R)-2-[[(3R)-5-methoxy-4-[(2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-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)CC[C@]2(CO2)C1C1(C)CC[C@@H]1CC=C(C)C.

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

The InChIKey is SNPSYVJYRYKWAQ-QDMLETMSSA-N. The full InChI is InChI=1S/C31H55N3O6/c1-21(2)11-12-23-13-15-30(23,5)27-26(37-6)25(14-16-31(27)20-39-31)40-29(36)34-24(22(3)4)19-38-28(35)33-18-10-8-7-9-17-32/h11,22-27H,7-10,12-20,32H2,1-6H3,(H,33,35)(H,34,36)/t23-,24-,25?,26?,27?,30?,31-/m0/s1.

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

[(2R)-2-[[(3R)-5-methoxy-4-[(2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate has a molecular weight of 565.80 g/mol, XLogP of 5.32, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(3R)-5-methoxy-4-[(2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate is sourced from PubChem (CID 174244851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).