4-hexyl-N-[(2R)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzamide

C55H92BN7O11 — CID 123404306

About 4-hexyl-N-[(2R)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzamide

4-hexyl-N-[(2R)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzamide (PubChem CID 123404306) has the molecular formula C55H92BN7O11 and a molecular weight of 1038.19 g/mol. Its IUPAC name is 4-hexyl-N-[(2R)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-hexyl-N-[(2R)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzamide
• PubChem CID: 123404306
• Molecular Formula: C55H92BN7O11
• Molecular Weight: 1038.19 g/mol
• Exact Mass: 1037.69
• IUPAC Name: 4-hexyl-N-[(2R)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzamide
• SMILES: CCCCCCc1ccc(C(=O)N[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCB2O[C@]3(C)C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C(C)OC(C)(C)C)cc1
• InChI: InChI=1S/C55H92BN7O11/c1-18-19-20-21-22-37-23-25-38(26-24-37)47(67)62-41(31-71-51(7,8)9)49(69)59-34(4)45(65)57-30-43(64)63(17)44(36(6)72-52(10,11)12)50(70)60-35(5)46(66)61-40(27-33(2)3)48(68)58-32-56-73-54(15)29-39-28-42(53(39,13)14)55(54,16)74-56/h23-26,33-36,39-42,44H,18-22,27-32H2,1-17H3,(H,57,65)(H,58,68)(H,59,69)(H,60,70)(H,61,66)(H,62,67)/t34-,35+,36?,39+,40+,41-,42+,44+,54-,55+/m1/s1
• InChIKey: LHZSBDTVNJVZOU-GBMSHSMDSA-N
• XLogP: 5.18
• TPSA: 231.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1038.19
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-N-[(2R)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 4-hexyl-N-[(2R)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzamide (CID 123404306) is 4-hexyl-N-[(2R)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 4-hexyl-N-[(2R)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 4-hexyl-N-[(2R)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzamide is CCCCCCc1ccc(C(=O)N[C@H](COC(C)(C)C)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCB2O[C@]3(C)C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C(C)OC(C)(C)C)cc1.

What is the InChIKey of 4-hexyl-N-[(2R)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzamide?

The InChIKey is LHZSBDTVNJVZOU-GBMSHSMDSA-N. The full InChI is InChI=1S/C55H92BN7O11/c1-18-19-20-21-22-37-23-25-38(26-24-37)47(67)62-41(31-71-51(7,8)9)49(69)59-34(4)45(65)57-30-43(64)63(17)44(36(6)72-52(10,11)12)50(70)60-35(5)46(66)61-40(27-33(2)3)48(68)58-32-56-73-54(15)29-39-28-42(53(39,13)14)55(54,16)74-56/h23-26,33-36,39-42,44H,18-22,27-32H2,1-17H3,(H,57,65)(H,58,68)(H,59,69)(H,60,70)(H,61,66)(H,62,67)/t34-,35+,36?,39+,40+,41-,42+,44+,54-,55+/m1/s1.

What are the key properties of 4-hexyl-N-[(2R)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzamide?

4-hexyl-N-[(2R)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzamide has a molecular weight of 1038.19 g/mol, XLogP of 5.18, 26 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hexyl-N-[(2R)-1-[[(2R)-1-[[2-[methyl-[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 123404306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).