[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium

C35H41N2O6S+ — CID 23385679

IUPAC[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium
SMILESCC(C)C[N+](C(=O)OCc1ccccc1)([C@@H](CCCCN)C(=O)OCc1ccccc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C35H41N2O6S/c1-27(2)24-37(35(39)43-26-29-16-7-4-8-17-29,44(40,41)33-22-13-19-30-18-9-10-20-31(30)33)32(21-11-12-23-36)34(38)42-25-28-14-5-3-6-15-28/h3-10,13-20,22,27,32H,11-12,21,23-26,36H2,1-2H3/q+1/t32-,37?/m0/s1
InChIKeyUFYOMUBACJDUBS-XRRNFBIGSA-N
MW617.79 g/mol
LogP6.58
Rot. Bonds14

About [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium

[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium (PubChem CID 23385679) has the molecular formula C35H41N2O6S+ and a molecular weight of 617.79 g/mol. Its IUPAC name is [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium.

Molecular Properties

Compound Name[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium
PubChem CID23385679
Molecular FormulaC35H41N2O6S+
Molecular Weight617.79 g/mol
Exact Mass617.27
IUPAC Name[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium
SMILESCC(C)C[N+](C(=O)OCc1ccccc1)([C@@H](CCCCN)C(=O)OCc1ccccc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C35H41N2O6S/c1-27(2)24-37(35(39)43-26-29-16-7-4-8-17-29,44(40,41)33-22-13-19-30-18-9-10-20-31(30)33)32(21-11-12-23-36)34(38)42-25-28-14-5-3-6-15-28/h3-10,13-20,22,27,32H,11-12,21,23-26,36H2,1-2H3/q+1/t32-,37?/m0/s1
InChIKeyUFYOMUBACJDUBS-XRRNFBIGSA-N
XLogP6.58
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium with MolForge

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Related Compounds

[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium
CID 23385671
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylazanium
CID 91076346
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
benzyl 2-decyldodecanoate
CID 129279401
benzyl 2-butylhexanoate
CID 175287311
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid
CID 174507943
benzyl 2-propyldecanoate
CID 175305414
benzyl (2S,3S,4R)-3-hydroxy-2,4,16-trimethylheptadecanoate
CID 132511373
benzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate
CID 76786008

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium?
The IUPAC name of [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium (CID 23385679) is [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium.
What is the SMILES notation for [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium?
The canonical SMILES for [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium is CC(C)C[N+](C(=O)OCc1ccccc1)([C@@H](CCCCN)C(=O)OCc1ccccc1)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium?
The InChIKey is UFYOMUBACJDUBS-XRRNFBIGSA-N. The full InChI is InChI=1S/C35H41N2O6S/c1-27(2)24-37(35(39)43-26-29-16-7-4-8-17-29,44(40,41)33-22-13-19-30-18-9-10-20-31(30)33)32(21-11-12-23-36)34(38)42-25-28-14-5-3-6-15-28/h3-10,13-20,22,27,32H,11-12,21,23-26,36H2,1-2H3/q+1/t32-,37?/m0/s1.
What are the key properties of [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium?
[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium has a molecular weight of 617.79 g/mol, XLogP of 6.58, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium is sourced from PubChem (CID 23385679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).