tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C41H52N4O10S — CID 58558620

About tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 58558620) has the molecular formula C41H52N4O10S and a molecular weight of 792.95 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 58558620
• Molecular Formula: C41H52N4O10S
• Molecular Weight: 792.95 g/mol
• Exact Mass: 792.34
• IUPAC Name: tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccc(OC)cc3)nc3c(C)noc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)CS(=O)(=O)C1CC1
• InChI: InChI=1S/C41H52N4O10S/c1-10-25-20-41(25,33(46)22-56(50,51)28-15-16-28)43-37(48)31-17-27(21-45(31)38(49)29(39(3,4)5)18-34(47)54-40(6,7)8)53-32-19-30(24-11-13-26(52-9)14-12-24)42-35-23(2)44-55-36(32)35/h10-14,19,25,27-29,31H,1,15-18,20-22H2,2-9H3,(H,43,48)/t25-,27-,29-,31+,41-/m1/s1
• InChIKey: DGGNFBRVSFYZNV-ZCZZUNDASA-N
• XLogP: 5.16
• TPSA: 184.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.95
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The IUPAC name of tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 58558620) is tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

What is the SMILES notation for tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The canonical SMILES for tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccc(OC)cc3)nc3c(C)noc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)CS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is DGGNFBRVSFYZNV-ZCZZUNDASA-N. The full InChI is InChI=1S/C41H52N4O10S/c1-10-25-20-41(25,33(46)22-56(50,51)28-15-16-28)43-37(48)31-17-27(21-45(31)38(49)29(39(3,4)5)18-34(47)54-40(6,7)8)53-32-19-30(24-11-13-26(52-9)14-12-24)42-35-23(2)44-55-36(32)35/h10-14,19,25,27-29,31H,1,15-18,20-22H2,2-9H3,(H,43,48)/t25-,27-,29-,31+,41-/m1/s1.

What are the key properties of tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?

tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 792.95 g/mol, XLogP of 5.16, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-b]pyridin-7-yl]oxy]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 58558620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).