2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid

C26H28N2O5S — CID 54089937

IUPAC2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C26H28N2O5S/c1-2-3-12-23(26(30)31)27-25(29)24-16-20-10-6-7-11-21(20)17-28(24)34(32,33)22-14-13-18-8-4-5-9-19(18)15-22/h4-11,13-15,23-24H,2-3,12,16-17H2,1H3,(H,27,29)(H,30,31)/t23?,24-/m0/s1
InChIKeyMTDFRSKBNBPUQW-CGAIIQECSA-N
MW480.59 g/mol
LogP3.71
Rot. Bonds8

About 2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid

2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid (PubChem CID 54089937) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
PubChem CID54089937
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C26H28N2O5S/c1-2-3-12-23(26(30)31)27-25(29)24-16-20-10-6-7-11-21(20)17-28(24)34(32,33)22-14-13-18-8-4-5-9-19(18)15-22/h4-11,13-15,23-24H,2-3,12,16-17H2,1H3,(H,27,29)(H,30,31)/t23?,24-/m0/s1
InChIKeyMTDFRSKBNBPUQW-CGAIIQECSA-N
XLogP3.71
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 20793991
2-[[(3S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 20793960
2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 20793819
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
(3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 98001570
2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid
CID 20793839
N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 67570715
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
(3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52716317
(3R)-N-(5-chloro-2-methylphenyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2361558
(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11784077
2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167797449

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
The IUPAC name of 2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid (CID 54089937) is 2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for 2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid is CCCCC(NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
The InChIKey is MTDFRSKBNBPUQW-CGAIIQECSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-2-3-12-23(26(30)31)27-25(29)24-16-20-10-6-7-11-21(20)17-28(24)34(32,33)22-14-13-18-8-4-5-9-19(18)15-22/h4-11,13-15,23-24H,2-3,12,16-17H2,1H3,(H,27,29)(H,30,31)/t23?,24-/m0/s1.
What are the key properties of 2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid has a molecular weight of 480.59 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 54089937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).