cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C40H48N4O8S — CID 24969563

About cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 24969563) has the molecular formula C40H48N4O8S and a molecular weight of 744.91 g/mol. Its IUPAC name is cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 24969563
• Molecular Formula: C40H48N4O8S
• Molecular Weight: 744.91 g/mol
• Exact Mass: 744.32
• IUPAC Name: cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]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@@H](OCc2c3ccccc3cc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC1CCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H48N4O8S/c1-5-26-21-40(26,37(47)43-53(49,50)29-17-18-29)42-35(45)33-20-28(22-44(33)36(46)34(39(2,3)4)41-38(48)52-27-13-10-14-27)51-23-32-30-15-8-6-11-24(30)19-25-12-7-9-16-31(25)32/h5-9,11-12,15-16,19,26-29,33-34H,1,10,13-14,17-18,20-23H2,2-4H3,(H,41,48)(H,42,45)(H,43,47)/t26-,28-,33+,34-,40+/m1/s1
• InChIKey: XGSZFWCRTZPGPL-HMNMOQKVSA-N
• XLogP: 4.84
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.91
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 24969563) is cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]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@@H](OCc2c3ccccc3cc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC1CCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XGSZFWCRTZPGPL-HMNMOQKVSA-N. The full InChI is InChI=1S/C40H48N4O8S/c1-5-26-21-40(26,37(47)43-53(49,50)29-17-18-29)42-35(45)33-20-28(22-44(33)36(46)34(39(2,3)4)41-38(48)52-27-13-10-14-27)51-23-32-30-15-8-6-11-24(30)19-25-12-7-9-16-31(25)32/h5-9,11-12,15-16,19,26-29,33-34H,1,10,13-14,17-18,20-23H2,2-4H3,(H,41,48)(H,42,45)(H,43,47)/t26-,28-,33+,34-,40+/m1/s1.

What are the key properties of cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 744.91 g/mol, XLogP of 4.84, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[(2S)-1-[(2S,4R)-4-(anthracen-9-ylmethoxy)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 24969563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).