cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(xanthen-9-ylideneamino)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H47N5O9S — CID 24799222

About cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(xanthen-9-ylideneamino)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(xanthen-9-ylideneamino)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 24799222) has the molecular formula C39H47N5O9S and a molecular weight of 761.90 g/mol. Its IUPAC name is cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(xanthen-9-ylideneamino)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(xanthen-9-ylideneamino)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 24799222
• Molecular Formula: C39H47N5O9S
• Molecular Weight: 761.90 g/mol
• Exact Mass: 761.31
• IUPAC Name: cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(xanthen-9-ylideneamino)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](ON=c2c3ccccc3oc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC1CCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H47N5O9S/c1-5-11-23-21-39(23,36(47)43-54(49,50)26-18-19-26)41-34(45)29-20-25(22-44(29)35(46)33(38(2,3)4)40-37(48)51-24-12-10-13-24)53-42-32-27-14-6-8-16-30(27)52-31-17-9-7-15-28(31)32/h5-9,14-17,23-26,29,33H,1,10-13,18-22H2,2-4H3,(H,40,48)(H,41,45)(H,43,47)/t23-,25-,29+,33-,39-/m1/s1
• InChIKey: PSPOOSVABAOTDC-MDQFVKMZSA-N
• XLogP: 4.14
• TPSA: 185.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.90
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(xanthen-9-ylideneamino)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(xanthen-9-ylideneamino)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 24799222) is cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(xanthen-9-ylideneamino)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(xanthen-9-ylideneamino)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(xanthen-9-ylideneamino)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](ON=c2c3ccccc3oc3ccccc23)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)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(xanthen-9-ylideneamino)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PSPOOSVABAOTDC-MDQFVKMZSA-N. The full InChI is InChI=1S/C39H47N5O9S/c1-5-11-23-21-39(23,36(47)43-54(49,50)26-18-19-26)41-34(45)29-20-25(22-44(29)35(46)33(38(2,3)4)40-37(48)51-24-12-10-13-24)53-42-32-27-14-6-8-16-30(27)52-31-17-9-7-15-28(31)32/h5-9,14-17,23-26,29,33H,1,10-13,18-22H2,2-4H3,(H,40,48)(H,41,45)(H,43,47)/t23-,25-,29+,33-,39-/m1/s1.

What are the key properties of cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(xanthen-9-ylideneamino)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(xanthen-9-ylideneamino)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 761.90 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-prop-2-enylcyclopropyl]carbamoyl]-4-(xanthen-9-ylideneamino)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 24799222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).