[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid

C34H66BN5O8 — CID 158795357

IUPAC[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
SMILESCCCCCCCCCCNCCCC(CC(N)=O)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B(O)O)[C@@H](C)O
InChIInChI=1S/C34H66BN5O8/c1-5-6-7-8-9-10-11-14-19-38-20-15-16-27(23-31(37)44)34(46)40-32(26(4)41)30(43)21-24(2)33(45)39-28(17-12-13-18-36)29(42)22-25(3)35(47)48/h24-28,32,38,41,47-48H,5-23,36H2,1-4H3,(H2,37,44)(H,39,45)(H,40,46)/t24-,25-,26-,27?,28+,32+/m1/s1
InChIKeyISULMNHPDCFZCV-JMNVFUGGSA-N
MW683.74 g/mol
LogP1.89
Rot. Bonds31

About [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid

[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid (PubChem CID 158795357) has the molecular formula C34H66BN5O8 and a molecular weight of 683.74 g/mol. Its IUPAC name is [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
PubChem CID158795357
Molecular FormulaC34H66BN5O8
Molecular Weight683.74 g/mol
Exact Mass683.50
IUPAC Name[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
SMILESCCCCCCCCCCNCCCC(CC(N)=O)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B(O)O)[C@@H](C)O
InChIInChI=1S/C34H66BN5O8/c1-5-6-7-8-9-10-11-14-19-38-20-15-16-27(23-31(37)44)34(46)40-32(26(4)41)30(43)21-24(2)33(45)39-28(17-12-13-18-36)29(42)22-25(3)35(47)48/h24-28,32,38,41,47-48H,5-23,36H2,1-4H3,(H2,37,44)(H,39,45)(H,40,46)/t24-,25-,26-,27?,28+,32+/m1/s1
InChIKeyISULMNHPDCFZCV-JMNVFUGGSA-N
XLogP1.89
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.74
LogP ≤ 51.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid with MolForge

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Related Compounds

[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 158432019
[(2R,5S)-7-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid
CID 160540071
(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide
CID 160838446
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 159040663
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[6-(4-butylphenyl)-3-pyridinyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 157359311
[(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid
CID 159126203
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 161331191
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 160539751
N-[(4S,7S)-7-[[(4S,7R)-8-[[(2R,3S,6R)-10-amino-2-hydroxy-6-[[(2R)-4-methylpentan-2-yl]carbamoyl]-4-oxodecan-3-yl]amino]-2,7-dimethyl-5,8-dioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-8-methyl-5-oxononan-4-yl]hexadecanamide
CID 58528467
[(2R,5S)-9-amino-5-[[(2S,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-cyclopropyl-6-hydroxy-4-oxoheptanoyl]amino]-4-oxononan-2-yl]-methylborinic acid
CID 158952853
(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide
CID 159617172
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-7-(nonylamino)-4-oxoheptanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(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-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-7-(nonylamino)-4-oxoheptanamide;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 4-aminobutanoate;methyl 4-(methylamino)butanoate;methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate;4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 161018029

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid?
The IUPAC name of [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid (CID 158795357) is [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid.
What is the SMILES notation for [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid?
The canonical SMILES for [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid is CCCCCCCCCCNCCCC(CC(N)=O)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B(O)O)[C@@H](C)O.
What is the InChIKey of [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid?
The InChIKey is ISULMNHPDCFZCV-JMNVFUGGSA-N. The full InChI is InChI=1S/C34H66BN5O8/c1-5-6-7-8-9-10-11-14-19-38-20-15-16-27(23-31(37)44)34(46)40-32(26(4)41)30(43)21-24(2)33(45)39-28(17-12-13-18-36)29(42)22-25(3)35(47)48/h24-28,32,38,41,47-48H,5-23,36H2,1-4H3,(H2,37,44)(H,39,45)(H,40,46)/t24-,25-,26-,27?,28+,32+/m1/s1.
What are the key properties of [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid?
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid has a molecular weight of 683.74 g/mol, XLogP of 1.89, 31 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2S)-2-(2-amino-2-oxoethyl)-5-(decylamino)pentanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid is sourced from PubChem (CID 158795357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).