[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid

C24H33BN4O4 — CID 165382051

IUPAC[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c2ccccc2c2ccncc21)B(O)O
InChIInChI=1S/C24H33BN4O4/c1-15(2)11-19(24(31)28-22(25(32)33)12-16(3)4)27-23(30)14-29-20-8-6-5-7-17(20)18-9-10-26-13-21(18)29/h5-10,13,15-16,19,22,32-33H,11-12,14H2,1-4H3,(H,27,30)(H,28,31)/t19-,22-/m0/s1
InChIKeySKVQUSHCRZFVBW-UGKGYDQZSA-N
MW452.36 g/mol
LogP2.26
Rot. Bonds10

About [(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid (PubChem CID 165382051) has the molecular formula C24H33BN4O4 and a molecular weight of 452.36 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid
PubChem CID165382051
Molecular FormulaC24H33BN4O4
Molecular Weight452.36 g/mol
Exact Mass452.26
IUPAC Name[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c2ccccc2c2ccncc21)B(O)O
InChIInChI=1S/C24H33BN4O4/c1-15(2)11-19(24(31)28-22(25(32)33)12-16(3)4)27-23(30)14-29-20-8-6-5-7-17(20)18-9-10-26-13-21(18)29/h5-10,13,15-16,19,22,32-33H,11-12,14H2,1-4H3,(H,27,30)(H,28,31)/t19-,22-/m0/s1
InChIKeySKVQUSHCRZFVBW-UGKGYDQZSA-N
XLogP2.26
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid (CID 165382051) is [(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cn1c2ccccc2c2ccncc21)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid?
The InChIKey is SKVQUSHCRZFVBW-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H33BN4O4/c1-15(2)11-19(24(31)28-22(25(32)33)12-16(3)4)27-23(30)14-29-20-8-6-5-7-17(20)18-9-10-26-13-21(18)29/h5-10,13,15-16,19,22,32-33H,11-12,14H2,1-4H3,(H,27,30)(H,28,31)/t19-,22-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid has a molecular weight of 452.36 g/mol, XLogP of 2.26, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-4-methyl-2-[(2-pyrido[3,4-b]indol-9-ylacetyl)amino]pentanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 165382051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).