(2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide

C57H88BN5O8 — CID 159601123

About (2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide

(2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide (PubChem CID 159601123) has the molecular formula C57H88BN5O8 and a molecular weight of 982.17 g/mol. Its IUPAC name is (2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide
• PubChem CID: 159601123
• Molecular Formula: C57H88BN5O8
• Molecular Weight: 982.17 g/mol
• Exact Mass: 981.67
• IUPAC Name: (2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide
• SMILES: CCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)cc2)cc1
• InChI: InChI=1S/C57H88BN5O8/c1-7-8-16-40-22-24-41(25-23-40)42-26-28-43(29-27-42)49(65)21-15-18-46(64)35-44(17-9-12-30-59)55(69)63-47(19-10-13-31-60)50(66)33-38(2)54(68)62-48(20-11-14-32-61)51(67)34-39(3)58-70-53-37-45-36-52(56(45,4)5)57(53,6)71-58/h22-29,38-39,44-45,47-48,52-53H,7-21,30-37,59-61H2,1-6H3,(H,62,68)(H,63,69)/t38-,39-,44-,45+,47+,48+,52+,53-,57+/m1/s1
• InChIKey: WKESWBCRCDCVCC-IWFYXDKUSA-N
• XLogP: 8.65
• TPSA: 223.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.17
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	5
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 (2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide?

The IUPAC name of (2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide (CID 159601123) is (2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide.

What is the SMILES notation for (2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide?

The canonical SMILES for (2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide is CCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)cc2)cc1.

What is the InChIKey of (2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide?

The InChIKey is WKESWBCRCDCVCC-IWFYXDKUSA-N. The full InChI is InChI=1S/C57H88BN5O8/c1-7-8-16-40-22-24-41(25-23-40)42-26-28-43(29-27-42)49(65)21-15-18-46(64)35-44(17-9-12-30-59)55(69)63-47(19-10-13-31-60)50(66)33-38(2)54(68)62-48(20-11-14-32-61)51(67)34-39(3)58-70-53-37-45-36-52(56(45,4)5)57(53,6)71-58/h22-29,38-39,44-45,47-48,52-53H,7-21,30-37,59-61H2,1-6H3,(H,62,68)(H,63,69)/t38-,39-,44-,45+,47+,48+,52+,53-,57+/m1/s1.

What are the key properties of (2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide?

(2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide has a molecular weight of 982.17 g/mol, XLogP of 8.65, 34 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide is sourced from PubChem (CID 159601123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).