cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C30H43N3O12S — CID 10211883

About cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10211883) has the molecular formula C30H43N3O12S and a molecular weight of 669.75 g/mol. Its IUPAC name is cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 10211883
• Molecular Formula: C30H43N3O12S
• Molecular Weight: 669.75 g/mol
• Exact Mass: 669.26
• IUPAC Name: cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CCCC(=O)OCOC(=O)N1CC(SC2=C(C(=O)OCOC(=O)OC3CCCC3)N3C(=O)C([C@@H](C)O)C3[C@H]2C)CC1C(=O)N(C)C
• InChI: InChI=1S/C30H43N3O12S/c1-6-9-21(35)41-14-43-29(39)32-13-19(12-20(32)26(36)31(4)5)46-25-16(2)23-22(17(3)34)27(37)33(23)24(25)28(38)42-15-44-30(40)45-18-10-7-8-11-18/h16-20,22-23,34H,6-15H2,1-5H3/t16-,17-,19?,20?,22?,23?/m1/s1
• InChIKey: RJPUDDOANBIJTQ-SOTXOWCUSA-N
• XLogP: 2.35
• TPSA: 178.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.75
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10211883) is cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCCC(=O)OCOC(=O)N1CC(SC2=C(C(=O)OCOC(=O)OC3CCCC3)N3C(=O)C([C@@H](C)O)C3[C@H]2C)CC1C(=O)N(C)C.

What is the InChIKey of cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is RJPUDDOANBIJTQ-SOTXOWCUSA-N. The full InChI is InChI=1S/C30H43N3O12S/c1-6-9-21(35)41-14-43-29(39)32-13-19(12-20(32)26(36)31(4)5)46-25-16(2)23-22(17(3)34)27(37)33(23)24(25)28(38)42-15-44-30(40)45-18-10-7-8-11-18/h16-20,22-23,34H,6-15H2,1-5H3/t16-,17-,19?,20?,22?,23?/m1/s1.

What are the key properties of cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 669.75 g/mol, XLogP of 2.35, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyloxycarbonyloxymethyl (4R)-3-[1-(butanoyloxymethoxycarbonyl)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10211883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).