(1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H59BN4O5 — CID 44570237

About (1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 44570237) has the molecular formula C35H59BN4O5 and a molecular weight of 626.69 g/mol. Its IUPAC name is (1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 44570237
• Molecular Formula: C35H59BN4O5
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.46
• IUPAC Name: (1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H](C1C(=O)N[C@@H](CC1CCC1)B1O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O1)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C35H59BN4O5/c1-31(2,3)27(38-30(43)39-32(4,5)6)29(42)40-18-21-25(34(21,9)10)26(40)28(41)37-24(15-19-13-12-14-19)36-44-23-17-20-16-22(33(20,7)8)35(23,11)45-36/h19-27H,12-18H2,1-11H3,(H,37,41)(H2,38,39,43)/t20-,21-,22-,23+,24-,25-,26?,27+,35-/m0/s1
• InChIKey: FLFNNSUWLVOADM-CQNFDWIASA-N
• XLogP: 4.92
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 44570237) is (1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H](C1C(=O)N[C@@H](CC1CCC1)B1O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O1)C2(C)C)C(C)(C)C.

What is the InChIKey of (1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is FLFNNSUWLVOADM-CQNFDWIASA-N. The full InChI is InChI=1S/C35H59BN4O5/c1-31(2,3)27(38-30(43)39-32(4,5)6)29(42)40-18-21-25(34(21,9)10)26(40)28(41)37-24(15-19-13-12-14-19)36-44-23-17-20-16-22(33(20,7)8)35(23,11)45-36/h19-27H,12-18H2,1-11H3,(H,37,41)(H2,38,39,43)/t20-,21-,22-,23+,24-,25-,26?,27+,35-/m0/s1.

What are the key properties of (1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 626.69 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 44570237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).