tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C32H46N4O9S — CID 163787397

About tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 163787397) has the molecular formula C32H46N4O9S and a molecular weight of 662.81 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163787397
• Molecular Formula: C32H46N4O9S
• Molecular Weight: 662.81 g/mol
• Exact Mass: 662.30
• IUPAC Name: tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](O)(c2ccc(OC)cc2)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C32H46N4O9S/c1-9-19-16-32(19,27(39)35-46(42,43)22-14-15-22)34-25(37)23-17-31(41,20-10-12-21(44-8)13-11-20)18-36(23)26(38)24(29(2,3)4)33-28(40)45-30(5,6)7/h9-13,19,22-24,41H,1,14-18H2,2-8H3,(H,33,40)(H,34,37)(H,35,39)/t19-,23+,24?,31+,32-/m1/s1
• InChIKey: MTSNZDQBYAZYTJ-ARRDWZOVSA-N
• XLogP: 2.09
• TPSA: 180.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.81
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 163787397) is tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](O)(c2ccc(OC)cc2)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MTSNZDQBYAZYTJ-ARRDWZOVSA-N. The full InChI is InChI=1S/C32H46N4O9S/c1-9-19-16-32(19,27(39)35-46(42,43)22-14-15-22)34-25(37)23-17-31(41,20-10-12-21(44-8)13-11-20)18-36(23)26(38)24(29(2,3)4)33-28(40)45-30(5,6)7/h9-13,19,22-24,41H,1,14-18H2,2-8H3,(H,33,40)(H,34,37)(H,35,39)/t19-,23+,24?,31+,32-/m1/s1.

What are the key properties of tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 662.81 g/mol, XLogP of 2.09, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163787397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).