N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide

C31H38N2O3 — CID 58342408

IUPACN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide
SMILESCC1(C)[C@H]2CC[C@@H](CCCc3ccc(C#Cc4ccc(C(=O)N[C@@H](CN)C(=O)CO)cc4)cc3)[C@@H]1C2
InChIInChI=1S/C31H38N2O3/c1-31(2)26-17-16-24(27(31)18-26)5-3-4-21-6-8-22(9-7-21)10-11-23-12-14-25(15-13-23)30(36)33-28(19-32)29(35)20-34/h6-9,12-15,24,26-28,34H,3-5,16-20,32H2,1-2H3,(H,33,36)/t24-,26+,27+,28+/m1/s1
InChIKeyKJEJMVBEVDQORU-DALQOBCZSA-N
MW486.66 g/mol
LogP4.10
Rot. Bonds9

About N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide

N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide (PubChem CID 58342408) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide
PubChem CID58342408
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC NameN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide
SMILESCC1(C)[C@H]2CC[C@@H](CCCc3ccc(C#Cc4ccc(C(=O)N[C@@H](CN)C(=O)CO)cc4)cc3)[C@@H]1C2
InChIInChI=1S/C31H38N2O3/c1-31(2)26-17-16-24(27(31)18-26)5-3-4-21-6-8-22(9-7-21)10-11-23-12-14-25(15-13-23)30(36)33-28(19-32)29(35)20-34/h6-9,12-15,24,26-28,34H,3-5,16-20,32H2,1-2H3,(H,33,36)/t24-,26+,27+,28+/m1/s1
InChIKeyKJEJMVBEVDQORU-DALQOBCZSA-N
XLogP4.10
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide with MolForge

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Related Compounds

N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58343402
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(2-cyclobutylethyl)phenyl]ethynyl]benzamide
CID 58343184
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(2-cycloheptylethyl)phenyl]ethynyl]benzamide
CID 58343305
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide
CID 58343029
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(butanoylamino)phenyl]ethynyl]benzamide
CID 58343141
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 58342566
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide
CID 58343260
4-[4-[4-[2-(2-aminoethylamino)-2-oxoethyl]phenyl]buta-1,3-diynyl]-N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]benzamide
CID 58342712
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide
CID 58342517
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide
CID 58343206
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide
CID 58342473
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide
CID 58343339

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide (CID 58342408) is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide is CC1(C)[C@H]2CC[C@@H](CCCc3ccc(C#Cc4ccc(C(=O)N[C@@H](CN)C(=O)CO)cc4)cc3)[C@@H]1C2.
What is the InChIKey of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide?
The InChIKey is KJEJMVBEVDQORU-DALQOBCZSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-31(2)26-17-16-24(27(31)18-26)5-3-4-21-6-8-22(9-7-21)10-11-23-12-14-25(15-13-23)30(36)33-28(19-32)29(35)20-34/h6-9,12-15,24,26-28,34H,3-5,16-20,32H2,1-2H3,(H,33,36)/t24-,26+,27+,28+/m1/s1.
What are the key properties of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide?
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide has a molecular weight of 486.66 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 58342408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).