[(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate

C29H49NO9 — CID 86725046

About [(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate

[(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate (PubChem CID 86725046) has the molecular formula C29H49NO9 and a molecular weight of 555.71 g/mol. Its IUPAC name is [(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate
• PubChem CID: 86725046
• Molecular Formula: C29H49NO9
• Molecular Weight: 555.71 g/mol
• Exact Mass: 555.34
• IUPAC Name: [(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate
• SMILES: CC(C)CO[C@H]1[C@H](C)OC(=O)[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCC[C@@H]1OC(=O)C1CCCC1
• InChI: InChI=1S/C29H49NO9/c1-18(2)17-35-23-19(3)36-25(32)21(15-12-16-22(23)37-24(31)20-13-10-11-14-20)30(26(33)38-28(4,5)6)27(34)39-29(7,8)9/h18-23H,10-17H2,1-9H3/t19-,21-,22-,23-/m0/s1
• InChIKey: UJHWEEVBRLDSHD-UDIDDNNKSA-N
• XLogP: 5.79
• TPSA: 117.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.71
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate?

The IUPAC name of [(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate (CID 86725046) is [(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate.

What is the SMILES notation for [(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate?

The canonical SMILES for [(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate is CC(C)CO[C@H]1[C@H](C)OC(=O)[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCC[C@@H]1OC(=O)C1CCCC1.

What is the InChIKey of [(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate?

The InChIKey is UJHWEEVBRLDSHD-UDIDDNNKSA-N. The full InChI is InChI=1S/C29H49NO9/c1-18(2)17-35-23-19(3)36-25(32)21(15-12-16-22(23)37-24(31)20-13-10-11-14-20)30(26(33)38-28(4,5)6)27(34)39-29(7,8)9/h18-23H,10-17H2,1-9H3/t19-,21-,22-,23-/m0/s1.

What are the key properties of [(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate?

[(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate has a molecular weight of 555.71 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate is sourced from PubChem (CID 86725046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).