[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-(1H-indol-5-ylmethyl)-(4-methoxyphenyl)sulfonyl-phenylmethoxyazanium

C28H32N3O5S+ — CID 87984883

IUPAC[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-(1H-indol-5-ylmethyl)-(4-methoxyphenyl)sulfonyl-phenylmethoxyazanium
SMILESCOc1ccc(S(=O)(=O)[N+](Cc2ccc3[nH]ccc3c2)(OCc2ccccc2)[C@@H](C(N)=O)C(C)C)cc1
InChIInChI=1S/C28H31N3O5S/c1-20(2)27(28(29)32)31(36-19-21-7-5-4-6-8-21,18-22-9-14-26-23(17-22)15-16-30-26)37(33,34)25-12-10-24(35-3)11-13-25/h4-17,20,27,30H,18-19H2,1-3H3,(H-,29,32)/p+1/t27-,31?/m1/s1
InChIKeyBZFOZFRSFCQGFL-RCEYKGAOSA-O
MW522.65 g/mol
LogP4.52
Rot. Bonds11

About [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-(1H-indol-5-ylmethyl)-(4-methoxyphenyl)sulfonyl-phenylmethoxyazanium

[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-(1H-indol-5-ylmethyl)-(4-methoxyphenyl)sulfonyl-phenylmethoxyazanium (PubChem CID 87984883) has the molecular formula C28H32N3O5S+ and a molecular weight of 522.65 g/mol. Its IUPAC name is [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-(1H-indol-5-ylmethyl)-(4-methoxyphenyl)sulfonyl-phenylmethoxyazanium.

Molecular Properties

Compound Name[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-(1H-indol-5-ylmethyl)-(4-methoxyphenyl)sulfonyl-phenylmethoxyazanium
PubChem CID87984883
Molecular FormulaC28H32N3O5S+
Molecular Weight522.65 g/mol
Exact Mass522.21
IUPAC Name[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-(1H-indol-5-ylmethyl)-(4-methoxyphenyl)sulfonyl-phenylmethoxyazanium
SMILESCOc1ccc(S(=O)(=O)[N+](Cc2ccc3[nH]ccc3c2)(OCc2ccccc2)[C@@H](C(N)=O)C(C)C)cc1
InChIInChI=1S/C28H31N3O5S/c1-20(2)27(28(29)32)31(36-19-21-7-5-4-6-8-21,18-22-9-14-26-23(17-22)15-16-30-26)37(33,34)25-12-10-24(35-3)11-13-25/h4-17,20,27,30H,18-19H2,1-3H3,(H-,29,32)/p+1/t27-,31?/m1/s1
InChIKeyBZFOZFRSFCQGFL-RCEYKGAOSA-O
XLogP4.52
TPSA111.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

3-amino-3-hydroxy-2-(4-methoxyphenyl)sulfonyl-4-phenylbutanamide
CID 67707570
(2S)-2-[[4-(1H-indol-5-yloxymethyl)phenyl]methylamino]propanamide
CID 157124408
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287
(2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 18337563
3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 22463264
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
N-(1H-indol-5-ylmethyl)-1-phenylpropan-2-amine
CID 102910859
[(2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl] N-(1H-indol-5-yl)carbamate
CID 118711968
methyl 2-(1H-indol-5-yl)acetate
CID 43831379
1H-indol-5-ylmethanesulfonamide;sulfuric acid
CID 67052547
phenyl 2-(1H-indol-5-yl)ethanesulfonate
CID 87692808
[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-hydroxy-(4-methoxyphenyl)sulfonyl-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]azanium
CID 22941668

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-(1H-indol-5-ylmethyl)-(4-methoxyphenyl)sulfonyl-phenylmethoxyazanium?
The IUPAC name of [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-(1H-indol-5-ylmethyl)-(4-methoxyphenyl)sulfonyl-phenylmethoxyazanium (CID 87984883) is [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-(1H-indol-5-ylmethyl)-(4-methoxyphenyl)sulfonyl-phenylmethoxyazanium.
What is the SMILES notation for [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-(1H-indol-5-ylmethyl)-(4-methoxyphenyl)sulfonyl-phenylmethoxyazanium?
The canonical SMILES for [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-(1H-indol-5-ylmethyl)-(4-methoxyphenyl)sulfonyl-phenylmethoxyazanium is COc1ccc(S(=O)(=O)[N+](Cc2ccc3[nH]ccc3c2)(OCc2ccccc2)[C@@H](C(N)=O)C(C)C)cc1.
What is the InChIKey of [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-(1H-indol-5-ylmethyl)-(4-methoxyphenyl)sulfonyl-phenylmethoxyazanium?
The InChIKey is BZFOZFRSFCQGFL-RCEYKGAOSA-O. The full InChI is InChI=1S/C28H31N3O5S/c1-20(2)27(28(29)32)31(36-19-21-7-5-4-6-8-21,18-22-9-14-26-23(17-22)15-16-30-26)37(33,34)25-12-10-24(35-3)11-13-25/h4-17,20,27,30H,18-19H2,1-3H3,(H-,29,32)/p+1/t27-,31?/m1/s1.
What are the key properties of [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-(1H-indol-5-ylmethyl)-(4-methoxyphenyl)sulfonyl-phenylmethoxyazanium?
[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-(1H-indol-5-ylmethyl)-(4-methoxyphenyl)sulfonyl-phenylmethoxyazanium has a molecular weight of 522.65 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-3-methyl-1-oxobutan-2-yl]-(1H-indol-5-ylmethyl)-(4-methoxyphenyl)sulfonyl-phenylmethoxyazanium is sourced from PubChem (CID 87984883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).