[(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid

C14H21BBrClN2O4 — CID 163427321

IUPAC[(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILESC=C(Br)/C=C\C(Cl)=C\C(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C14H21BBrClN2O4/c1-9(2)6-12(15(22)23)19-14(21)8-18-13(20)7-11(17)5-4-10(3)16/h4-5,7,9,12,22-23H,3,6,8H2,1-2H3,(H,18,20)(H,19,21)/b5-4-,11-7-/t12-/m0/s1
InChIKeyANQJZPWDORXXQN-KSNNPXCSSA-N
MW407.50 g/mol
LogP1.23
Rot. Bonds9

About [(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid (PubChem CID 163427321) has the molecular formula C14H21BBrClN2O4 and a molecular weight of 407.50 g/mol. Its IUPAC name is [(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
PubChem CID163427321
Molecular FormulaC14H21BBrClN2O4
Molecular Weight407.50 g/mol
Exact Mass406.05
IUPAC Name[(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
SMILESC=C(Br)/C=C\C(Cl)=C\C(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C14H21BBrClN2O4/c1-9(2)6-12(15(22)23)19-14(21)8-18-13(20)7-11(17)5-4-10(3)16/h4-5,7,9,12,22-23H,3,6,8H2,1-2H3,(H,18,20)(H,19,21)/b5-4-,11-7-/t12-/m0/s1
InChIKeyANQJZPWDORXXQN-KSNNPXCSSA-N
XLogP1.23
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid (CID 163427321) is [(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid is C=C(Br)/C=C\C(Cl)=C\C(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O.
What is the InChIKey of [(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is ANQJZPWDORXXQN-KSNNPXCSSA-N. The full InChI is InChI=1S/C14H21BBrClN2O4/c1-9(2)6-12(15(22)23)19-14(21)8-18-13(20)7-11(17)5-4-10(3)16/h4-5,7,9,12,22-23H,3,6,8H2,1-2H3,(H,18,20)(H,19,21)/b5-4-,11-7-/t12-/m0/s1.
What are the key properties of [(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 407.50 g/mol, XLogP of 1.23, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-[[(2Z,4Z)-6-bromo-3-chlorohepta-2,4,6-trienoyl]amino]acetyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 163427321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).