3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide

C41H60BN3O8 — CID 67492418

About 3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide

3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide (PubChem CID 67492418) has the molecular formula C41H60BN3O8 and a molecular weight of 733.76 g/mol. Its IUPAC name is 3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide
• PubChem CID: 67492418
• Molecular Formula: C41H60BN3O8
• Molecular Weight: 733.76 g/mol
• Exact Mass: 733.45
• IUPAC Name: 3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide
• SMILES: COc1ccc(CC(NC(=O)CCc2ccccc2)C(=O)NC(C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C(C)C)c(OC)c1OC
• InChI: InChI=1S/C41H60BN3O8/c1-24(2)20-33(42-52-32-23-28-22-31(40(28,5)6)41(32,7)53-42)44-39(48)35(25(3)4)45-38(47)29(43-34(46)19-16-26-14-12-11-13-15-26)21-27-17-18-30(49-8)37(51-10)36(27)50-9/h11-15,17-18,24-25,28-29,31-33,35H,16,19-23H2,1-10H3,(H,43,46)(H,44,48)(H,45,47)/t28-,29?,31-,32+,33-,35?,41-/m0/s1
• InChIKey: KISSEFFMVZZOGL-RLBLGWMCSA-N
• XLogP: 5.31
• TPSA: 133.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.76
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
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 3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide?

The IUPAC name of 3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide (CID 67492418) is 3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide.

What is the SMILES notation for 3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide?

The canonical SMILES for 3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide is COc1ccc(CC(NC(=O)CCc2ccccc2)C(=O)NC(C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C(C)C)c(OC)c1OC.

What is the InChIKey of 3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide?

The InChIKey is KISSEFFMVZZOGL-RLBLGWMCSA-N. The full InChI is InChI=1S/C41H60BN3O8/c1-24(2)20-33(42-52-32-23-28-22-31(40(28,5)6)41(32,7)53-42)44-39(48)35(25(3)4)45-38(47)29(43-34(46)19-16-26-14-12-11-13-15-26)21-27-17-18-30(49-8)37(51-10)36(27)50-9/h11-15,17-18,24-25,28-29,31-33,35H,16,19-23H2,1-10H3,(H,43,46)(H,44,48)(H,45,47)/t28-,29?,31-,32+,33-,35?,41-/m0/s1.

What are the key properties of 3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide?

3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide has a molecular weight of 733.76 g/mol, XLogP of 5.31, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide is sourced from PubChem (CID 67492418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).