tert-butyl (2R,3S,4S)-3-[2-(1H-imidazol-2-ylamino)ethylcarbamoyloxy]-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate

C28H41N5O8 — CID 177120650

About tert-butyl (2R,3S,4S)-3-[2-(1H-imidazol-2-ylamino)ethylcarbamoyloxy]-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate

tert-butyl (2R,3S,4S)-3-[2-(1H-imidazol-2-ylamino)ethylcarbamoyloxy]-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate (PubChem CID 177120650) has the molecular formula C28H41N5O8 and a molecular weight of 575.66 g/mol. Its IUPAC name is tert-butyl (2R,3S,4S)-3-[2-(1H-imidazol-2-ylamino)ethylcarbamoyloxy]-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3S,4S)-3-[2-(1H-imidazol-2-ylamino)ethylcarbamoyloxy]-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
• PubChem CID: 177120650
• Molecular Formula: C28H41N5O8
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.30
• IUPAC Name: tert-butyl (2R,3S,4S)-3-[2-(1H-imidazol-2-ylamino)ethylcarbamoyloxy]-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(C[C@@H]2[C@H](OC(=O)NCCNc3ncc[nH]3)[C@@H](OC(=O)OC(C)(C)C)CN2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H41N5O8/c1-27(2,3)40-25(35)33-17-21(38-26(36)41-28(4,5)6)22(20(33)16-18-8-10-19(37-7)11-9-18)39-24(34)32-15-14-31-23-29-12-13-30-23/h8-13,20-22H,14-17H2,1-7H3,(H,32,34)(H2,29,30,31)/t20-,21+,22+/m1/s1
• InChIKey: BRVAGIDMWPQSTM-FSSWDIPSSA-N
• XLogP: 4.11
• TPSA: 153.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4S)-3-[2-(1H-imidazol-2-ylamino)ethylcarbamoyloxy]-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,3S,4S)-3-[2-(1H-imidazol-2-ylamino)ethylcarbamoyloxy]-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate (CID 177120650) is tert-butyl (2R,3S,4S)-3-[2-(1H-imidazol-2-ylamino)ethylcarbamoyloxy]-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,3S,4S)-3-[2-(1H-imidazol-2-ylamino)ethylcarbamoyloxy]-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,3S,4S)-3-[2-(1H-imidazol-2-ylamino)ethylcarbamoyloxy]-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate is COc1ccc(C[C@@H]2[C@H](OC(=O)NCCNc3ncc[nH]3)[C@@H](OC(=O)OC(C)(C)C)CN2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2R,3S,4S)-3-[2-(1H-imidazol-2-ylamino)ethylcarbamoyloxy]-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?

The InChIKey is BRVAGIDMWPQSTM-FSSWDIPSSA-N. The full InChI is InChI=1S/C28H41N5O8/c1-27(2,3)40-25(35)33-17-21(38-26(36)41-28(4,5)6)22(20(33)16-18-8-10-19(37-7)11-9-18)39-24(34)32-15-14-31-23-29-12-13-30-23/h8-13,20-22H,14-17H2,1-7H3,(H,32,34)(H2,29,30,31)/t20-,21+,22+/m1/s1.

What are the key properties of tert-butyl (2R,3S,4S)-3-[2-(1H-imidazol-2-ylamino)ethylcarbamoyloxy]-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate?

tert-butyl (2R,3S,4S)-3-[2-(1H-imidazol-2-ylamino)ethylcarbamoyloxy]-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate has a molecular weight of 575.66 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3S,4S)-3-[2-(1H-imidazol-2-ylamino)ethylcarbamoyloxy]-2-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177120650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).