[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethyl]carbamate

C28H41N3O6 — CID 157407341

About [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethyl]carbamate

[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethyl]carbamate (PubChem CID 157407341) has the molecular formula C28H41N3O6 and a molecular weight of 515.65 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethyl]carbamate
• PubChem CID: 157407341
• Molecular Formula: C28H41N3O6
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.30
• IUPAC Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethyl]carbamate
• SMILES: CO[C@@H]1[C@H](OC(=O)NCCc2ccc(NC(=O)[C@H](C)N)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
• InChI: InChI=1S/C28H41N3O6/c1-17(2)6-11-22-27(4,37-22)24-23(34-5)21(12-14-28(24)16-35-28)36-26(33)30-15-13-19-7-9-20(10-8-19)31-25(32)18(3)29/h6-10,18,21-24H,11-16,29H2,1-5H3,(H,30,33)(H,31,32)/t18-,21+,22+,23+,24+,27+,28-/m0/s1
• InChIKey: WLSYRUVGTPDYFR-UGJNQNJPSA-N
• XLogP: 3.32
• TPSA: 127.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethyl]carbamate?

The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethyl]carbamate (CID 157407341) is [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethyl]carbamate.

What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethyl]carbamate?

The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethyl]carbamate is CO[C@@H]1[C@H](OC(=O)NCCc2ccc(NC(=O)[C@H](C)N)cc2)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C.

What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethyl]carbamate?

The InChIKey is WLSYRUVGTPDYFR-UGJNQNJPSA-N. The full InChI is InChI=1S/C28H41N3O6/c1-17(2)6-11-22-27(4,37-22)24-23(34-5)21(12-14-28(24)16-35-28)36-26(33)30-15-13-19-7-9-20(10-8-19)31-25(32)18(3)29/h6-10,18,21-24H,11-16,29H2,1-5H3,(H,30,33)(H,31,32)/t18-,21+,22+,23+,24+,27+,28-/m0/s1.

What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethyl]carbamate?

[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethyl]carbamate has a molecular weight of 515.65 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 157407341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).