[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium

C35H39N2O6S+ — CID 23385671

IUPAC[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium
SMILESCc1ccc(S(=O)(=O)[N+](Cc2ccccc2)(C(=O)OCc2ccccc2)[C@@H](CCCCN)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C35H39N2O6S/c1-28-20-22-32(23-21-28)44(40,41)37(25-29-13-5-2-6-14-29,35(39)43-27-31-17-9-4-10-18-31)33(19-11-12-24-36)34(38)42-26-30-15-7-3-8-16-30/h2-10,13-18,20-23,33H,11-12,19,24-27,36H2,1H3/q+1/t33-,37?/m0/s1
InChIKeyKZNAMHAVOSWURL-AYZYUMGXSA-N
MW615.77 g/mol
LogP6.28
Rot. Bonds14

About [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium

[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium (PubChem CID 23385671) has the molecular formula C35H39N2O6S+ and a molecular weight of 615.77 g/mol. Its IUPAC name is [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium.

Molecular Properties

Compound Name[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium
PubChem CID23385671
Molecular FormulaC35H39N2O6S+
Molecular Weight615.77 g/mol
Exact Mass615.25
IUPAC Name[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium
SMILESCc1ccc(S(=O)(=O)[N+](Cc2ccccc2)(C(=O)OCc2ccccc2)[C@@H](CCCCN)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C35H39N2O6S/c1-28-20-22-32(23-21-28)44(40,41)37(25-29-13-5-2-6-14-29,35(39)43-27-31-17-9-4-10-18-31)33(19-11-12-24-36)34(38)42-26-30-15-7-3-8-16-30/h2-10,13-18,20-23,33H,11-12,19,24-27,36H2,1H3/q+1/t33-,37?/m0/s1
InChIKeyKZNAMHAVOSWURL-AYZYUMGXSA-N
XLogP6.28
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 56.28
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]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-(2-methylpropyl)-naphthalen-1-ylsulfonyl-phenylmethoxycarbonylazanium
CID 23385679
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
CID 57357610
[(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium
CID 23385673
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 N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid
CID 175310239
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
benzyl N-[(2S)-2-[[(2R)-2-[acetyl-(4-methylphenyl)sulfonylamino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-6-amino-1-hydroxyhexan-2-yl]carbamate
CID 54291160
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate
CID 157314232

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium?
The IUPAC name of [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium (CID 23385671) is [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium.
What is the SMILES notation for [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium?
The canonical SMILES for [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium is Cc1ccc(S(=O)(=O)[N+](Cc2ccccc2)(C(=O)OCc2ccccc2)[C@@H](CCCCN)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium?
The InChIKey is KZNAMHAVOSWURL-AYZYUMGXSA-N. The full InChI is InChI=1S/C35H39N2O6S/c1-28-20-22-32(23-21-28)44(40,41)37(25-29-13-5-2-6-14-29,35(39)43-27-31-17-9-4-10-18-31)33(19-11-12-24-36)34(38)42-26-30-15-7-3-8-16-30/h2-10,13-18,20-23,33H,11-12,19,24-27,36H2,1H3/q+1/t33-,37?/m0/s1.
What are the key properties of [(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium?
[(2S)-6-amino-1-oxo-1-phenylmethoxyhexan-2-yl]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium has a molecular weight of 615.77 g/mol, XLogP of 6.28, 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]-benzyl-(4-methylphenyl)sulfonyl-phenylmethoxycarbonylazanium is sourced from PubChem (CID 23385671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).