[(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid

C41H56BN11O12 — CID 147989434

IUPAC[(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@H](CO)C(=O)N[C@H](N)C(=O)NCC(=O)N(C)C(Cc3ccc(O)cc3)C(=O)N[C@@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](N)B(O)O)cc2)cc1
InChIInChI=1S/C41H56BN11O12/c1-3-4-5-22-6-10-24(11-7-22)25-12-14-26(15-13-25)35(58)49-29(21-54)37(60)50-33(44)39(62)47-20-32(57)53(2)30(18-23-8-16-27(55)17-9-23)38(61)51-34(45)40(63)48-28(19-31(43)56)36(59)52-41(46)42(64)65/h6-17,28-30,33-34,41,54-55,64-65H,3-5,18-21,44-46H2,1-2H3,(H2,43,56)(H,47,62)(H,48,63)(H,49,58)(H,50,60)(H,51,61)(H,52,59)/t28-,29+,30?,33-,34+,41+/m0/s1
InChIKeyIUTROYIGQMBONQ-DWDOPHKQSA-N
MW905.78 g/mol
LogP-4.75
Rot. Bonds24

About [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid

[(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid (PubChem CID 147989434) has the molecular formula C41H56BN11O12 and a molecular weight of 905.78 g/mol. Its IUPAC name is [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid.

Molecular Properties

Compound Name[(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid
PubChem CID147989434
Molecular FormulaC41H56BN11O12
Molecular Weight905.78 g/mol
Exact Mass905.42
IUPAC Name[(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@H](CO)C(=O)N[C@H](N)C(=O)NCC(=O)N(C)C(Cc3ccc(O)cc3)C(=O)N[C@@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](N)B(O)O)cc2)cc1
InChIInChI=1S/C41H56BN11O12/c1-3-4-5-22-6-10-24(11-7-22)25-12-14-26(15-13-25)35(58)49-29(21-54)37(60)50-33(44)39(62)47-20-32(57)53(2)30(18-23-8-16-27(55)17-9-23)38(61)51-34(45)40(63)48-28(19-31(43)56)36(59)52-41(46)42(64)65/h6-17,28-30,33-34,41,54-55,64-65H,3-5,18-21,44-46H2,1-2H3,(H2,43,56)(H,47,62)(H,48,63)(H,49,58)(H,50,60)(H,51,61)(H,52,59)/t28-,29+,30?,33-,34+,41+/m0/s1
InChIKeyIUTROYIGQMBONQ-DWDOPHKQSA-N
XLogP-4.75
TPSA396.98 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.78
LogP ≤ 5-4.75
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid with MolForge

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Related Compounds

[(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]amino]acetyl]-methylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid
CID 148552012
N-[1-[[1-amino-2-[[2-[[1-[[1-amino-2-[[4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-hexylbenzamide
CID 123672291
(2R)-4-amino-2-[[(2S)-2-[[2-[[(2R)-4-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57186733
[6-[[1-[[1-amino-2-[[6-amino-1-[[amino(borono)methyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[[4-(4-butylphenyl)benzoyl]amino]-6-oxohexyl]-ethenyl-dimethylazanium
CID 123887187
(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-(dodecylamino)-4-oxobutanoic acid
CID 122184668
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18744345
2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]ethyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]butanediamide
CID 146937412
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18744353
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18238891
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18233749
4-hexyl-N-[(2R)-3-hydroxy-1-[[(2R)-1-[[2-[[3-hydroxy-1-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(2-oxoethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 130235413
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 175896785

Frequently Asked Questions

What is the IUPAC name of [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid?
The IUPAC name of [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid (CID 147989434) is [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid.
What is the SMILES notation for [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid?
The canonical SMILES for [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid is CCCCc1ccc(-c2ccc(C(=O)N[C@H](CO)C(=O)N[C@H](N)C(=O)NCC(=O)N(C)C(Cc3ccc(O)cc3)C(=O)N[C@@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](N)B(O)O)cc2)cc1.
What is the InChIKey of [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid?
The InChIKey is IUTROYIGQMBONQ-DWDOPHKQSA-N. The full InChI is InChI=1S/C41H56BN11O12/c1-3-4-5-22-6-10-24(11-7-22)25-12-14-26(15-13-25)35(58)49-29(21-54)37(60)50-33(44)39(62)47-20-32(57)53(2)30(18-23-8-16-27(55)17-9-23)38(61)51-34(45)40(63)48-28(19-31(43)56)36(59)52-41(46)42(64)65/h6-17,28-30,33-34,41,54-55,64-65H,3-5,18-21,44-46H2,1-2H3,(H2,43,56)(H,47,62)(H,48,63)(H,49,58)(H,50,60)(H,51,61)(H,52,59)/t28-,29+,30?,33-,34+,41+/m0/s1.
What are the key properties of [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid?
[(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid has a molecular weight of 905.78 g/mol, XLogP of -4.75, 24 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-amino-[[(2S)-4-amino-2-[[(2R)-2-amino-2-[[2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]boronic acid is sourced from PubChem (CID 147989434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).