[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium

C23H33N4O6S+ — CID 22941668

IUPAC[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium
SMILESCOc1ccc(S(=O)(=O)[N+](O)(CCCC(=O)N(C)Cc2cccnc2)[C@@H](C(N)=O)C(C)C)cc1
InChIInChI=1S/C23H32N4O6S/c1-17(2)22(23(24)29)27(30,34(31,32)20-11-9-19(33-4)10-12-20)14-6-8-21(28)26(3)16-18-7-5-13-25-15-18/h5,7,9-13,15,17,22,30H,6,8,14,16H2,1-4H3,(H-,24,29)/p+1/t22-,27?/m1/s1
InChIKeyCXPMBOIVUZVNKJ-XVPAFAEQSA-O
MW493.61 g/mol
LogP1.93
Rot. Bonds12

About [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium

[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium (PubChem CID 22941668) has the molecular formula C23H33N4O6S+ and a molecular weight of 493.61 g/mol. Its IUPAC name is [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium.

Molecular Properties

Compound Name[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium
PubChem CID22941668
Molecular FormulaC23H33N4O6S+
Molecular Weight493.61 g/mol
Exact Mass493.21
IUPAC Name[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium
SMILESCOc1ccc(S(=O)(=O)[N+](O)(CCCC(=O)N(C)Cc2cccnc2)[C@@H](C(N)=O)C(C)C)cc1
InChIInChI=1S/C23H32N4O6S/c1-17(2)22(23(24)29)27(30,34(31,32)20-11-9-19(33-4)10-12-20)14-6-8-21(28)26(3)16-18-7-5-13-25-15-18/h5,7,9-13,15,17,22,30H,6,8,14,16H2,1-4H3,(H-,24,29)/p+1/t22-,27?/m1/s1
InChIKeyCXPMBOIVUZVNKJ-XVPAFAEQSA-O
XLogP1.93
TPSA139.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium?
The IUPAC name of [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium (CID 22941668) is [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium.
What is the SMILES notation for [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium?
The canonical SMILES for [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium is COc1ccc(S(=O)(=O)[N+](O)(CCCC(=O)N(C)Cc2cccnc2)[C@@H](C(N)=O)C(C)C)cc1.
What is the InChIKey of [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium?
The InChIKey is CXPMBOIVUZVNKJ-XVPAFAEQSA-O. The full InChI is InChI=1S/C23H32N4O6S/c1-17(2)22(23(24)29)27(30,34(31,32)20-11-9-19(33-4)10-12-20)14-6-8-21(28)26(3)16-18-7-5-13-25-15-18/h5,7,9-13,15,17,22,30H,6,8,14,16H2,1-4H3,(H-,24,29)/p+1/t22-,27?/m1/s1.
What are the key properties of [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium?
[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium has a molecular weight of 493.61 g/mol, XLogP of 1.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium is sourced from PubChem (CID 22941668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).