[(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid

C40H58BBrIN7O10 — CID 71681018

IUPAC[(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid
SMILESCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)c1ccc(I)cc1)C(=O)N[C@H](CCCBr)B(O)O
InChIInChI=1S/C40H58BBrIN7O10/c1-2-3-13-29(38(56)50-33(41(59)60)14-10-22-42)47-37(55)30(20-21-34(44)52)48-40(58)32(25-51)49-39(57)31(24-26-11-6-4-7-12-26)46-35(53)15-8-5-9-23-45-36(54)27-16-18-28(43)19-17-27/h4,6-7,11-12,16-19,29-33,51,59-60H,2-3,5,8-10,13-15,20-25H2,1H3,(H2,44,52)(H,45,54)(H,46,53)(H,47,55)(H,48,58)(H,49,57)(H,50,56)/t29-,30-,31-,32-,33+/m0/s1
InChIKeyOOHCWKUADKUPKV-PMUGGPHNSA-N
MW1014.56 g/mol
LogP0.88
Rot. Bonds29

About [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid

[(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid (PubChem CID 71681018) has the molecular formula C40H58BBrIN7O10 and a molecular weight of 1014.56 g/mol. Its IUPAC name is [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid.

Molecular Properties

Compound Name[(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid
PubChem CID71681018
Molecular FormulaC40H58BBrIN7O10
Molecular Weight1014.56 g/mol
Exact Mass1013.26
IUPAC Name[(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid
SMILESCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)c1ccc(I)cc1)C(=O)N[C@H](CCCBr)B(O)O
InChIInChI=1S/C40H58BBrIN7O10/c1-2-3-13-29(38(56)50-33(41(59)60)14-10-22-42)47-37(55)30(20-21-34(44)52)48-40(58)32(25-51)49-39(57)31(24-26-11-6-4-7-12-26)46-35(53)15-8-5-9-23-45-36(54)27-16-18-28(43)19-17-27/h4,6-7,11-12,16-19,29-33,51,59-60H,2-3,5,8-10,13-15,20-25H2,1H3,(H2,44,52)(H,45,54)(H,46,53)(H,47,55)(H,48,58)(H,49,57)(H,50,56)/t29-,30-,31-,32-,33+/m0/s1
InChIKeyOOHCWKUADKUPKV-PMUGGPHNSA-N
XLogP0.88
TPSA278.38 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.56
LogP ≤ 50.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid?
The IUPAC name of [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid (CID 71681018) is [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid.
What is the SMILES notation for [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid?
The canonical SMILES for [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid is CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)c1ccc(I)cc1)C(=O)N[C@H](CCCBr)B(O)O.
What is the InChIKey of [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid?
The InChIKey is OOHCWKUADKUPKV-PMUGGPHNSA-N. The full InChI is InChI=1S/C40H58BBrIN7O10/c1-2-3-13-29(38(56)50-33(41(59)60)14-10-22-42)47-37(55)30(20-21-34(44)52)48-40(58)32(25-51)49-39(57)31(24-26-11-6-4-7-12-26)46-35(53)15-8-5-9-23-45-36(54)27-16-18-28(43)19-17-27/h4,6-7,11-12,16-19,29-33,51,59-60H,2-3,5,8-10,13-15,20-25H2,1H3,(H2,44,52)(H,45,54)(H,46,53)(H,47,55)(H,48,58)(H,49,57)(H,50,56)/t29-,30-,31-,32-,33+/m0/s1.
What are the key properties of [(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid?
[(1S)-1-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid has a molecular weight of 1014.56 g/mol, XLogP of 0.88, 29 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)-3-hydroxy-2-[[(2S)-2-[6-[(4-iodobenzoyl)amino]hexanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-bromobutyl]boronic acid is sourced from PubChem (CID 71681018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).