(2S)-N-[(1R)-2-cyclobutyl-1-[(1S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenyl-2-(pyridin-3-ylsulfonylamino)propanamide

C29H38BN3O5S — CID 143963899

About (2S)-N-[(1R)-2-cyclobutyl-1-[(1S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenyl-2-(pyridin-3-ylsulfonylamino)propanamide

(2S)-N-[(1R)-2-cyclobutyl-1-[(1S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenyl-2-(pyridin-3-ylsulfonylamino)propanamide (PubChem CID 143963899) has the molecular formula C29H38BN3O5S and a molecular weight of 551.52 g/mol. Its IUPAC name is (2S)-N-[(1R)-2-cyclobutyl-1-[(1S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenyl-2-(pyridin-3-ylsulfonylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-2-cyclobutyl-1-[(1S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenyl-2-(pyridin-3-ylsulfonylamino)propanamide
• PubChem CID: 143963899
• Molecular Formula: C29H38BN3O5S
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.26
• IUPAC Name: (2S)-N-[(1R)-2-cyclobutyl-1-[(1S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenyl-2-(pyridin-3-ylsulfonylamino)propanamide
• SMILES: CC1(C)[C@H]2C[C@@H]1C1OB([C@H](CC3CCC3)NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3cccnc3)O[C@@H]1C2
• InChI: InChI=1S/C29H38BN3O5S/c1-29(2)21-16-23(29)27-25(17-21)37-30(38-27)26(15-20-10-6-11-20)32-28(34)24(14-19-8-4-3-5-9-19)33-39(35,36)22-12-7-13-31-18-22/h3-5,7-9,12-13,18,20-21,23-27,33H,6,10-11,14-17H2,1-2H3,(H,32,34)/t21-,23+,24-,25+,26-,27?/m0/s1
• InChIKey: FRZIFTSPAUFLKX-PGIRAAEHSA-N
• XLogP: 3.52
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-2-cyclobutyl-1-[(1S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenyl-2-(pyridin-3-ylsulfonylamino)propanamide?

The IUPAC name of (2S)-N-[(1R)-2-cyclobutyl-1-[(1S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenyl-2-(pyridin-3-ylsulfonylamino)propanamide (CID 143963899) is (2S)-N-[(1R)-2-cyclobutyl-1-[(1S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenyl-2-(pyridin-3-ylsulfonylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1R)-2-cyclobutyl-1-[(1S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenyl-2-(pyridin-3-ylsulfonylamino)propanamide?

The canonical SMILES for (2S)-N-[(1R)-2-cyclobutyl-1-[(1S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenyl-2-(pyridin-3-ylsulfonylamino)propanamide is CC1(C)[C@H]2C[C@@H]1C1OB([C@H](CC3CCC3)NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3cccnc3)O[C@@H]1C2.

What is the InChIKey of (2S)-N-[(1R)-2-cyclobutyl-1-[(1S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenyl-2-(pyridin-3-ylsulfonylamino)propanamide?

The InChIKey is FRZIFTSPAUFLKX-PGIRAAEHSA-N. The full InChI is InChI=1S/C29H38BN3O5S/c1-29(2)21-16-23(29)27-25(17-21)37-30(38-27)26(15-20-10-6-11-20)32-28(34)24(14-19-8-4-3-5-9-19)33-39(35,36)22-12-7-13-31-18-22/h3-5,7-9,12-13,18,20-21,23-27,33H,6,10-11,14-17H2,1-2H3,(H,32,34)/t21-,23+,24-,25+,26-,27?/m0/s1.

What are the key properties of (2S)-N-[(1R)-2-cyclobutyl-1-[(1S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenyl-2-(pyridin-3-ylsulfonylamino)propanamide?

(2S)-N-[(1R)-2-cyclobutyl-1-[(1S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenyl-2-(pyridin-3-ylsulfonylamino)propanamide has a molecular weight of 551.52 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-2-cyclobutyl-1-[(1S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenyl-2-(pyridin-3-ylsulfonylamino)propanamide is sourced from PubChem (CID 143963899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).