[(2S)-2-[[(2S)-4-[4-[5-[3,5-bis(hydroxymethyl)phenyl]pent-4-ynoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-3-methylbutyl]-methylborinic acid

C31H40BNO7 — CID 160937775

IUPAC[(2S)-2-[[(2S)-4-[4-[5-[3,5-bis(hydroxymethyl)phenyl]pent-4-ynoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-3-methylbutyl]-methylborinic acid
SMILESCB(O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)CCC#Cc2cc(CO)cc(CO)c2)cc1)C(C)C
InChIInChI=1S/C31H40BNO7/c1-21(2)28(17-32(4)39)31(38)33-22(3)29(36)16-23-9-11-24(12-10-23)20-40-30(37)8-6-5-7-25-13-26(18-34)15-27(14-25)19-35/h9-15,21-22,28,34-35,39H,6,8,16-20H2,1-4H3,(H,33,38)/t22-,28-/m0/s1
InChIKeyIQMRWYAKZRVTTF-DWACAAAGSA-N
MW549.47 g/mol
LogP3.05
Rot. Bonds14

About [(2S)-2-[[(2S)-4-[4-[5-[3,5-bis(hydroxymethyl)phenyl]pent-4-ynoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-3-methylbutyl]-methylborinic acid

[(2S)-2-[[(2S)-4-[4-[5-[3,5-bis(hydroxymethyl)phenyl]pent-4-ynoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-3-methylbutyl]-methylborinic acid (PubChem CID 160937775) has the molecular formula C31H40BNO7 and a molecular weight of 549.47 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-4-[4-[5-[3,5-bis(hydroxymethyl)phenyl]pent-4-ynoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-3-methylbutyl]-methylborinic acid.

Molecular Properties

Compound Name[(2S)-2-[[(2S)-4-[4-[5-[3,5-bis(hydroxymethyl)phenyl]pent-4-ynoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-3-methylbutyl]-methylborinic acid
PubChem CID160937775
Molecular FormulaC31H40BNO7
Molecular Weight549.47 g/mol
Exact Mass549.29
IUPAC Name[(2S)-2-[[(2S)-4-[4-[5-[3,5-bis(hydroxymethyl)phenyl]pent-4-ynoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-3-methylbutyl]-methylborinic acid
SMILESCB(O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)CCC#Cc2cc(CO)cc(CO)c2)cc1)C(C)C
InChIInChI=1S/C31H40BNO7/c1-21(2)28(17-32(4)39)31(38)33-22(3)29(36)16-23-9-11-24(12-10-23)20-40-30(37)8-6-5-7-25-13-26(18-34)15-27(14-25)19-35/h9-15,21-22,28,34-35,39H,6,8,16-20H2,1-4H3,(H,33,38)/t22-,28-/m0/s1
InChIKeyIQMRWYAKZRVTTF-DWACAAAGSA-N
XLogP3.05
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.47
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]propanamide
CID 158713840
[4-[(3S)-3-[[(2S)-5-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylpentanoyl]amino]-2-oxobutyl]phenyl]methyl 2-tritiopropanoate
CID 158703153
(2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide
CID 58473134
benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 157458370
(4-nitrophenyl) carbonochloridate;prop-2-enyl (3S)-3-[[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-4-methyl-3-[[(2S)-4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 161043533
[4-[(3S)-3-[[(2S)-2-ethyl-3-methylbutanoyl]amino]-2-oxobutyl]phenyl]methyl (6R,6aS)-6-hydroxy-2,3,8-trimethyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate
CID 160671436
(2,3,4,5,6-pentafluorophenyl) (9S)-9-[[(2S)-4-[4-[7-(2-amino-3-pentylquinolin-5-yl)heptanoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-10-methyl-7-oxoundecanoate
CID 146963896
N-[4-(4-hydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 22239429
benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate
CID 167569974
4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methoxy]-4-oxobutanoic acid
CID 144823163
benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate
CID 167587922
9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 167668714

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-4-[4-[5-[3,5-bis(hydroxymethyl)phenyl]pent-4-ynoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-3-methylbutyl]-methylborinic acid?
The IUPAC name of [(2S)-2-[[(2S)-4-[4-[5-[3,5-bis(hydroxymethyl)phenyl]pent-4-ynoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-3-methylbutyl]-methylborinic acid (CID 160937775) is [(2S)-2-[[(2S)-4-[4-[5-[3,5-bis(hydroxymethyl)phenyl]pent-4-ynoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-3-methylbutyl]-methylborinic acid.
What is the SMILES notation for [(2S)-2-[[(2S)-4-[4-[5-[3,5-bis(hydroxymethyl)phenyl]pent-4-ynoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-3-methylbutyl]-methylborinic acid?
The canonical SMILES for [(2S)-2-[[(2S)-4-[4-[5-[3,5-bis(hydroxymethyl)phenyl]pent-4-ynoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-3-methylbutyl]-methylborinic acid is CB(O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)CCC#Cc2cc(CO)cc(CO)c2)cc1)C(C)C.
What is the InChIKey of [(2S)-2-[[(2S)-4-[4-[5-[3,5-bis(hydroxymethyl)phenyl]pent-4-ynoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-3-methylbutyl]-methylborinic acid?
The InChIKey is IQMRWYAKZRVTTF-DWACAAAGSA-N. The full InChI is InChI=1S/C31H40BNO7/c1-21(2)28(17-32(4)39)31(38)33-22(3)29(36)16-23-9-11-24(12-10-23)20-40-30(37)8-6-5-7-25-13-26(18-34)15-27(14-25)19-35/h9-15,21-22,28,34-35,39H,6,8,16-20H2,1-4H3,(H,33,38)/t22-,28-/m0/s1.
What are the key properties of [(2S)-2-[[(2S)-4-[4-[5-[3,5-bis(hydroxymethyl)phenyl]pent-4-ynoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-3-methylbutyl]-methylborinic acid?
[(2S)-2-[[(2S)-4-[4-[5-[3,5-bis(hydroxymethyl)phenyl]pent-4-ynoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-3-methylbutyl]-methylborinic acid has a molecular weight of 549.47 g/mol, XLogP of 3.05, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S)-4-[4-[5-[3,5-bis(hydroxymethyl)phenyl]pent-4-ynoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-3-methylbutyl]-methylborinic acid is sourced from PubChem (CID 160937775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).