[(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

C37H69BN4O8 — CID 160540071

IUPAC[(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
SMILESCCCCCCCCCCCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B(C)O)[C@@H](C)O
InChIInChI=1S/C37H69BN4O8/c1-6-7-8-9-10-11-12-13-14-15-16-20-30(44)24-29(19-17-18-21-39)37(49)42-35(28(4)43)33(46)22-26(2)36(48)41-31(25-34(40)47)32(45)23-27(3)38(5)50/h26-29,31,35,43,50H,6-25,39H2,1-5H3,(H2,40,47)(H,41,48)(H,42,49)/t26-,27-,28-,29-,31+,35+/m1/s1
InChIKeyUIPXBZVYIODKGT-MUSGYNEQSA-N
MW708.79 g/mol
LogP4.18
Rot. Bonds32

About [(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

[(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 (PubChem CID 160540071) has the molecular formula C37H69BN4O8 and a molecular weight of 708.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID160540071
Molecular FormulaC37H69BN4O8
Molecular Weight708.79 g/mol
Exact Mass708.52
IUPAC Name[(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
SMILESCCCCCCCCCCCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B(C)O)[C@@H](C)O
InChIInChI=1S/C37H69BN4O8/c1-6-7-8-9-10-11-12-13-14-15-16-20-30(44)24-29(19-17-18-21-39)37(49)42-35(28(4)43)33(46)22-26(2)36(48)41-31(25-34(40)47)32(45)23-27(3)38(5)50/h26-29,31,35,43,50H,6-25,39H2,1-5H3,(H2,40,47)(H,41,48)(H,42,49)/t26-,27-,28-,29-,31+,35+/m1/s1
InChIKeyUIPXBZVYIODKGT-MUSGYNEQSA-N
XLogP4.18
TPSA218.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.79
LogP ≤ 54.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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-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)-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,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
(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)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid
CID 159404637
[(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
(2S)-2-(aminomethyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,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]-4-oxotridecanamide
CID 158002874
[(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
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]butanediamide
CID 121462317

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B(C)O)[C@@H](C)O.
What is the InChIKey of [(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?
The InChIKey is UIPXBZVYIODKGT-MUSGYNEQSA-N. The full InChI is InChI=1S/C37H69BN4O8/c1-6-7-8-9-10-11-12-13-14-15-16-20-30(44)24-29(19-17-18-21-39)37(49)42-35(28(4)43)33(46)22-26(2)36(48)41-31(25-34(40)47)32(45)23-27(3)38(5)50/h26-29,31,35,43,50H,6-25,39H2,1-5H3,(H2,40,47)(H,41,48)(H,42,49)/t26-,27-,28-,29-,31+,35+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 708.79 g/mol, XLogP of 4.18, 32 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 160540071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).