2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]butanamide;2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]propanamide

C41H70B2N2O8 — CID 169423755

About 2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]butanamide;2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]propanamide

2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]butanamide;2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]propanamide (PubChem CID 169423755) has the molecular formula C41H70B2N2O8 and a molecular weight of 740.64 g/mol. Its IUPAC name is 2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]butanamide;2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]butanamide;2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]propanamide
• PubChem CID: 169423755
• Molecular Formula: C41H70B2N2O8
• Molecular Weight: 740.64 g/mol
• Exact Mass: 740.53
• IUPAC Name: 2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]butanamide;2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]propanamide
• SMILES: CC(C)C(=O)NC(C)C(=O)C[C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.CCC(C)C(=O)NC(C)C(=O)C[C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C21H36BNO4.C20H34BNO4/c1-8-12(2)19(25)23-14(4)16(24)9-13(3)22-26-18-11-15-10-17(20(15,5)6)21(18,7)27-22;1-11(2)18(24)22-13(4)15(23)8-12(3)21-25-17-10-14-9-16(19(14,5)6)20(17,7)26-21/h12-15,17-18H,8-11H2,1-7H3,(H,23,25);11-14,16-17H,8-10H2,1-7H3,(H,22,24)/t12?,13-,14?,15+,17+,18-,21+;12-,13?,14+,16+,17-,20+/m11/s1
• InChIKey: AJNYZFKGPZZARY-RKSAUSLHSA-N
• XLogP: 6.84
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.64
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]butanamide;2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]propanamide?

The IUPAC name of 2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]butanamide;2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]propanamide (CID 169423755) is 2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]butanamide;2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]propanamide.

What is the SMILES notation for 2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]butanamide;2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]propanamide?

The canonical SMILES for 2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]butanamide;2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]propanamide is CC(C)C(=O)NC(C)C(=O)C[C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.CCC(C)C(=O)NC(C)C(=O)C[C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of 2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]butanamide;2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]propanamide?

The InChIKey is AJNYZFKGPZZARY-RKSAUSLHSA-N. The full InChI is InChI=1S/C21H36BNO4.C20H34BNO4/c1-8-12(2)19(25)23-14(4)16(24)9-13(3)22-26-18-11-15-10-17(20(15,5)6)21(18,7)27-22;1-11(2)18(24)22-13(4)15(23)8-12(3)21-25-17-10-14-9-16(19(14,5)6)20(17,7)26-21/h12-15,17-18H,8-11H2,1-7H3,(H,23,25);11-14,16-17H,8-10H2,1-7H3,(H,22,24)/t12?,13-,14?,15+,17+,18-,21+;12-,13?,14+,16+,17-,20+/m11/s1.

What are the key properties of 2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]butanamide;2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]propanamide?

2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]butanamide;2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]propanamide has a molecular weight of 740.64 g/mol, XLogP of 6.84, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]butanamide;2-methyl-N-[(5R)-3-oxo-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]propanamide is sourced from PubChem (CID 169423755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).