[(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxybenzoyl)amino]ethyl]triazole-4-carbonyl]amino]butyl]boronic acid

C20H30BN5O7 — CID 74763445

IUPAC[(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxybenzoyl)amino]ethyl]triazole-4-carbonyl]amino]butyl]boronic acid
SMILESCOc1ccc(C(=O)NCCn2cc(C(=O)N[C@@H](CC(C)C)B(O)O)nn2)c(OC)c1OC
InChIInChI=1S/C20H30BN5O7/c1-12(2)10-16(21(29)30)23-20(28)14-11-26(25-24-14)9-8-22-19(27)13-6-7-15(31-3)18(33-5)17(13)32-4/h6-7,11-12,16,29-30H,8-10H2,1-5H3,(H,22,27)(H,23,28)/t16-/m0/s1
InChIKeySPBARNLOSXEWID-INIZCTEOSA-N
MW463.30 g/mol
LogP-0.11
Rot. Bonds12

About [(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxybenzoyl)amino]ethyl]triazole-4-carbonyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxybenzoyl)amino]ethyl]triazole-4-carbonyl]amino]butyl]boronic acid (PubChem CID 74763445) has the molecular formula C20H30BN5O7 and a molecular weight of 463.30 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxybenzoyl)amino]ethyl]triazole-4-carbonyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxybenzoyl)amino]ethyl]triazole-4-carbonyl]amino]butyl]boronic acid
PubChem CID74763445
Molecular FormulaC20H30BN5O7
Molecular Weight463.30 g/mol
Exact Mass463.22
IUPAC Name[(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxybenzoyl)amino]ethyl]triazole-4-carbonyl]amino]butyl]boronic acid
SMILESCOc1ccc(C(=O)NCCn2cc(C(=O)N[C@@H](CC(C)C)B(O)O)nn2)c(OC)c1OC
InChIInChI=1S/C20H30BN5O7/c1-12(2)10-16(21(29)30)23-20(28)14-11-26(25-24-14)9-8-22-19(27)13-6-7-15(31-3)18(33-5)17(13)32-4/h6-7,11-12,16,29-30H,8-10H2,1-5H3,(H,22,27)(H,23,28)/t16-/m0/s1
InChIKeySPBARNLOSXEWID-INIZCTEOSA-N
XLogP-0.11
TPSA157.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[[1-[2-[(2,3,4-trimethoxybenzoyl)amino]ethyl]triazole-4-carbonyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxybenzoyl)amino]ethyl]triazole-4-carbonyl]amino]butyl]boronic acid (CID 74763445) is [(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxybenzoyl)amino]ethyl]triazole-4-carbonyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxybenzoyl)amino]ethyl]triazole-4-carbonyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxybenzoyl)amino]ethyl]triazole-4-carbonyl]amino]butyl]boronic acid is COc1ccc(C(=O)NCCn2cc(C(=O)N[C@@H](CC(C)C)B(O)O)nn2)c(OC)c1OC.
What is the InChIKey of [(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxybenzoyl)amino]ethyl]triazole-4-carbonyl]amino]butyl]boronic acid?
The InChIKey is SPBARNLOSXEWID-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30BN5O7/c1-12(2)10-16(21(29)30)23-20(28)14-11-26(25-24-14)9-8-22-19(27)13-6-7-15(31-3)18(33-5)17(13)32-4/h6-7,11-12,16,29-30H,8-10H2,1-5H3,(H,22,27)(H,23,28)/t16-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxybenzoyl)amino]ethyl]triazole-4-carbonyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxybenzoyl)amino]ethyl]triazole-4-carbonyl]amino]butyl]boronic acid has a molecular weight of 463.30 g/mol, XLogP of -0.11, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxybenzoyl)amino]ethyl]triazole-4-carbonyl]amino]butyl]boronic acid is sourced from PubChem (CID 74763445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).