[(3R,4S,5S,6R)-5-hydroxy-4-[(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

C27H39N3O6 — CID 89175801

About [(3R,4S,5S,6R)-5-hydroxy-4-[(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-hydroxy-4-[(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 89175801) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-hydroxy-4-[(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-hydroxy-4-[(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: 89175801
• Molecular Formula: C27H39N3O6
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.28
• IUPAC Name: [(3R,4S,5S,6R)-5-hydroxy-4-[(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: CC(C)=CC[C@H]1OC1(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCc2ccc(NC(=O)[C@H](C)N)cc2)CC[C@]12CO2
• InChI: InChI=1S/C27H39N3O6/c1-16(2)5-10-21-26(4,36-21)23-22(31)20(11-13-27(23)15-34-27)35-25(33)29-14-12-18-6-8-19(9-7-18)30-24(32)17(3)28/h5-9,17,20-23,31H,10-15,28H2,1-4H3,(H,29,33)(H,30,32)/t17-,20+,21+,22+,23+,26?,27-/m0/s1
• InChIKey: WGUZWYMZADEGJR-IOHLAEMQSA-N
• XLogP: 2.66
• TPSA: 138.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
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-hydroxy-4-[(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-hydroxy-4-[(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 89175801) is [(3R,4S,5S,6R)-5-hydroxy-4-[(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-hydroxy-4-[(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-hydroxy-4-[(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 CC(C)=CC[C@H]1OC1(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCc2ccc(NC(=O)[C@H](C)N)cc2)CC[C@]12CO2.

What is the InChIKey of [(3R,4S,5S,6R)-5-hydroxy-4-[(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 WGUZWYMZADEGJR-IOHLAEMQSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-16(2)5-10-21-26(4,36-21)23-22(31)20(11-13-27(23)15-34-27)35-25(33)29-14-12-18-6-8-19(9-7-18)30-24(32)17(3)28/h5-9,17,20-23,31H,10-15,28H2,1-4H3,(H,29,33)(H,30,32)/t17-,20+,21+,22+,23+,26?,27-/m0/s1.

What are the key properties of [(3R,4S,5S,6R)-5-hydroxy-4-[(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-hydroxy-4-[(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 501.62 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-5-hydroxy-4-[(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 89175801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).