methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate

C25H35N3O6S — CID 22856292

IUPACmethyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate
SMILESCOC(=O)[C@@H](CCCCNC(=O)CN(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H35N3O6S/c1-27(2)19-24(29)26-17-9-8-12-23(25(30)34-4)28(18-20-10-6-5-7-11-20)35(31,32)22-15-13-21(33-3)14-16-22/h5-7,10-11,13-16,23H,8-9,12,17-19H2,1-4H3,(H,26,29)/t23-/m1/s1
InChIKeyANRSYOUSHGUOND-HSZRJFAPSA-N
MW505.64 g/mol
LogP2.28
Rot. Bonds14

About methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate

methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate (PubChem CID 22856292) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate
PubChem CID22856292
Molecular FormulaC25H35N3O6S
Molecular Weight505.64 g/mol
Exact Mass505.22
IUPAC Namemethyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate
SMILESCOC(=O)[C@@H](CCCCNC(=O)CN(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H35N3O6S/c1-27(2)19-24(29)26-17-9-8-12-23(25(30)34-4)28(18-20-10-6-5-7-11-20)35(31,32)22-15-13-21(33-3)14-16-22/h5-7,10-11,13-16,23H,8-9,12,17-19H2,1-4H3,(H,26,29)/t23-/m1/s1
InChIKeyANRSYOUSHGUOND-HSZRJFAPSA-N
XLogP2.28
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(dimethylamino)-N-hydroxyhexanamide
CID 10742152
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(1-methyltetrazol-5-yl)propanoate
CID 22856287
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4,4-dimethylpentanamide
CID 10645799
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938
N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30228980
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 100791083
N-[3-(4-chlorophenyl)propyl]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30226858
N,N-dibenzyl-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 27001178
N-[3-(dimethylamino)propyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30271846
2-[(4-methoxyphenyl)sulfonyl-(3-methoxypropyl)amino]-N-(2-phenylethyl)acetamide
CID 71902529
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30201233

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate?
The IUPAC name of methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate (CID 22856292) is methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate.
What is the SMILES notation for methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate?
The canonical SMILES for methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate is COC(=O)[C@@H](CCCCNC(=O)CN(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate?
The InChIKey is ANRSYOUSHGUOND-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-27(2)19-24(29)26-17-9-8-12-23(25(30)34-4)28(18-20-10-6-5-7-11-20)35(31,32)22-15-13-21(33-3)14-16-22/h5-7,10-11,13-16,23H,8-9,12,17-19H2,1-4H3,(H,26,29)/t23-/m1/s1.
What are the key properties of methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate?
methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate has a molecular weight of 505.64 g/mol, XLogP of 2.28, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate is sourced from PubChem (CID 22856292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).