[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(butoxycarbonylamino)ethyl-butylamino]acetyl]carbamate

C30H51N3O8 — CID 174066250

About [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(butoxycarbonylamino)ethyl-butylamino]acetyl]carbamate

[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(butoxycarbonylamino)ethyl-butylamino]acetyl]carbamate (PubChem CID 174066250) has the molecular formula C30H51N3O8 and a molecular weight of 581.75 g/mol. Its IUPAC name is [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(butoxycarbonylamino)ethyl-butylamino]acetyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(butoxycarbonylamino)ethyl-butylamino]acetyl]carbamate
• PubChem CID: 174066250
• Molecular Formula: C30H51N3O8
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.37
• IUPAC Name: [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(butoxycarbonylamino)ethyl-butylamino]acetyl]carbamate
• SMILES: CCCCOC(=O)NCCN(CCCC)CC(=O)NC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC
• InChI: InChI=1S/C30H51N3O8/c1-7-9-16-33(17-15-31-27(35)38-18-10-8-2)19-24(34)32-28(36)40-22-13-14-30(20-39-30)26(25(22)37-6)29(5)23(41-29)12-11-21(3)4/h11,22-23,25-26H,7-10,12-20H2,1-6H3,(H,31,35)(H,32,34,36)/t22?,23-,25?,26?,29?,30+/m1/s1
• InChIKey: LFFSTKOYEZCMRN-FYGCDERZSA-N
• XLogP: 3.94
• TPSA: 131.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(butoxycarbonylamino)ethyl-butylamino]acetyl]carbamate?

The IUPAC name of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(butoxycarbonylamino)ethyl-butylamino]acetyl]carbamate (CID 174066250) is [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(butoxycarbonylamino)ethyl-butylamino]acetyl]carbamate.

What is the SMILES notation for [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(butoxycarbonylamino)ethyl-butylamino]acetyl]carbamate?

The canonical SMILES for [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(butoxycarbonylamino)ethyl-butylamino]acetyl]carbamate is CCCCOC(=O)NCCN(CCCC)CC(=O)NC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC.

What is the InChIKey of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(butoxycarbonylamino)ethyl-butylamino]acetyl]carbamate?

The InChIKey is LFFSTKOYEZCMRN-FYGCDERZSA-N. The full InChI is InChI=1S/C30H51N3O8/c1-7-9-16-33(17-15-31-27(35)38-18-10-8-2)19-24(34)32-28(36)40-22-13-14-30(20-39-30)26(25(22)37-6)29(5)23(41-29)12-11-21(3)4/h11,22-23,25-26H,7-10,12-20H2,1-6H3,(H,31,35)(H,32,34,36)/t22?,23-,25?,26?,29?,30+/m1/s1.

What are the key properties of [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(butoxycarbonylamino)ethyl-butylamino]acetyl]carbamate?

[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(butoxycarbonylamino)ethyl-butylamino]acetyl]carbamate has a molecular weight of 581.75 g/mol, XLogP of 3.94, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[2-(butoxycarbonylamino)ethyl-butylamino]acetyl]carbamate is sourced from PubChem (CID 174066250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).