[(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid

C36H52BClN4O6 — CID 159025022

IUPAC[(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid
SMILESCB(O)[C@H](C)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C36H52BClN4O6/c1-22(2)18-31(34(45)20-24(4)37(5)48)42-35(46)23(3)19-33(44)30(15-17-40)41-36(47)28(14-16-39)21-32(43)27-8-6-25(7-9-27)26-10-12-29(38)13-11-26/h6-13,22-24,28,30-31,48H,14-21,39-40H2,1-5H3,(H,41,47)(H,42,46)/t23-,24-,28-,30+,31+/m1/s1
InChIKeyLSJNWMDPBNSMAY-SMEMBOTLSA-N
MW683.10 g/mol
LogP4.47
Rot. Bonds21

About [(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid

[(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid (PubChem CID 159025022) has the molecular formula C36H52BClN4O6 and a molecular weight of 683.10 g/mol. Its IUPAC name is [(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid
PubChem CID159025022
Molecular FormulaC36H52BClN4O6
Molecular Weight683.10 g/mol
Exact Mass682.37
IUPAC Name[(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid
SMILESCB(O)[C@H](C)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C36H52BClN4O6/c1-22(2)18-31(34(45)20-24(4)37(5)48)42-35(46)23(3)19-33(44)30(15-17-40)41-36(47)28(14-16-39)21-32(43)27-8-6-25(7-9-27)26-10-12-29(38)13-11-26/h6-13,22-24,28,30-31,48H,14-21,39-40H2,1-5H3,(H,41,47)(H,42,46)/t23-,24-,28-,30+,31+/m1/s1
InChIKeyLSJNWMDPBNSMAY-SMEMBOTLSA-N
XLogP4.47
TPSA181.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.10
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid
CID 159818166
(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-N-[(4S,7R)-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]-4-oxoheptanamide
CID 157281085
[(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,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 158121168
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 15389685
[(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)-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-[[(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,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
[(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)-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,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(3-methyloxiran-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 158310387

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid?
The IUPAC name of [(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid (CID 159025022) is [(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid.
What is the SMILES notation for [(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid?
The canonical SMILES for [(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid is CB(O)[C@H](C)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)CC(=O)[C@H](CCN)NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid?
The InChIKey is LSJNWMDPBNSMAY-SMEMBOTLSA-N. The full InChI is InChI=1S/C36H52BClN4O6/c1-22(2)18-31(34(45)20-24(4)37(5)48)42-35(46)23(3)19-33(44)30(15-17-40)41-36(47)28(14-16-39)21-32(43)27-8-6-25(7-9-27)26-10-12-29(38)13-11-26/h6-13,22-24,28,30-31,48H,14-21,39-40H2,1-5H3,(H,41,47)(H,42,46)/t23-,24-,28-,30+,31+/m1/s1.
What are the key properties of [(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid?
[(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid has a molecular weight of 683.10 g/mol, XLogP of 4.47, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[[(2R,5S)-7-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxoheptanoyl]amino]-7-methyl-4-oxooctan-2-yl]-methylborinic acid is sourced from PubChem (CID 159025022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).