[(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S)-3-(6-aminohexanoylamino)-4-naphthalen-2-ylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid

C₄₂H₆₀BN₇O₉ — CID 71681171

About [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S)-3-(6-aminohexanoylamino)-4-naphthalen-2-ylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid

[(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S)-3-(6-aminohexanoylamino)-4-naphthalen-2-ylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid (PubChem CID 71681171) has the molecular formula C₄₂H₆₀BN₇O₉ and a molecular weight of 817.79 g/mol. Its IUPAC name is [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S)-3-(6-aminohexanoylamino)-4-naphthalen-2-ylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

• Compound Name: [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S)-3-(6-aminohexanoylamino)-4-naphthalen-2-ylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid
• PubChem CID: 71681171
• Molecular Formula: C₄₂H₆₀BN₇O₉
• Molecular Weight: 817.79 g/mol
• Exact Mass: 817.45
• IUPAC Name: [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S)-3-(6-aminohexanoylamino)-4-naphthalen-2-ylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid
• SMILES: CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)C[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCN)C(=O)N[C@H](Cc1ccccc1)B(O)O
• InChI: InChI=1S/C42H60BN7O9/c1-2-3-16-33(41(56)50-36(43(58)59)25-28-12-6-4-7-13-28)48-40(55)34(20-21-37(45)52)49-42(57)35(27-51)47-39(54)26-32(46-38(53)17-8-5-11-22-44)24-29-18-19-30-14-9-10-15-31(30)23-29/h4,6-7,9-10,12-15,18-19,23,32-36,51,58-59H,2-3,5,8,11,16-17,20-22,24-27,44H2,1H3,(H2,45,52)(H,46,53)(H,47,54)(H,48,55)(H,49,57)(H,50,56)/t32-,33-,34-,35-,36+/m0/s1
• InChIKey: HNOJIFKEMSBJPZ-CPDVWBMRSA-N
• XLogP: 0.42
• TPSA: 275.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.79
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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 [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S)-3-(6-aminohexanoylamino)-4-naphthalen-2-ylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid?

The IUPAC name of [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S)-3-(6-aminohexanoylamino)-4-naphthalen-2-ylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid (CID 71681171) is [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S)-3-(6-aminohexanoylamino)-4-naphthalen-2-ylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid.

What is the SMILES notation for [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S)-3-(6-aminohexanoylamino)-4-naphthalen-2-ylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid?

The canonical SMILES for [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S)-3-(6-aminohexanoylamino)-4-naphthalen-2-ylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid is CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)C[C@H](Cc1ccc2ccccc2c1)NC(=O)CCCCCN)C(=O)N[C@H](Cc1ccccc1)B(O)O.

What is the InChIKey of [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S)-3-(6-aminohexanoylamino)-4-naphthalen-2-ylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid?

The InChIKey is HNOJIFKEMSBJPZ-CPDVWBMRSA-N. The full InChI is InChI=1S/C42H60BN7O9/c1-2-3-16-33(41(56)50-36(43(58)59)25-28-12-6-4-7-13-28)48-40(55)34(20-21-37(45)52)49-42(57)35(27-51)47-39(54)26-32(46-38(53)17-8-5-11-22-44)24-29-18-19-30-14-9-10-15-31(30)23-29/h4,6-7,9-10,12-15,18-19,23,32-36,51,58-59H,2-3,5,8,11,16-17,20-22,24-27,44H2,1H3,(H2,45,52)(H,46,53)(H,47,54)(H,48,55)(H,49,57)(H,50,56)/t32-,33-,34-,35-,36+/m0/s1.

What are the key properties of [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S)-3-(6-aminohexanoylamino)-4-naphthalen-2-ylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid?

[(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S)-3-(6-aminohexanoylamino)-4-naphthalen-2-ylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 817.79 g/mol, XLogP of 0.42, 27 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S)-3-(6-aminohexanoylamino)-4-naphthalen-2-ylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 71681171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71681171 — identifiers, structure, computed properties (public domain)

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