(3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid

C24H32N6O5S — CID 24882697

IUPAC(3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCC3CCC(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)CC3)cccc12
InChIInChI=1S/C24H32N6O5S/c1-30(2)21-7-3-6-20-19(21)5-4-8-22(20)36(34,35)27-14-16-9-11-17(12-10-16)24(33)28-18(13-23(31)32)15-26-29-25/h3-8,16-18,27H,9-15H2,1-2H3,(H,28,33)(H,31,32)/t16?,17?,18-/m0/s1
InChIKeyTWMYICWDRIYICB-ABHNRTSZSA-N
MW516.62 g/mol
LogP3.26
Rot. Bonds11

About (3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid

(3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid (PubChem CID 24882697) has the molecular formula C24H32N6O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is (3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid
PubChem CID24882697
Molecular FormulaC24H32N6O5S
Molecular Weight516.62 g/mol
Exact Mass516.22
IUPAC Name(3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCC3CCC(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)CC3)cccc12
InChIInChI=1S/C24H32N6O5S/c1-30(2)21-7-3-6-20-19(21)5-4-8-22(20)36(34,35)27-14-16-9-11-17(12-10-16)24(33)28-18(13-23(31)32)15-26-29-25/h3-8,16-18,27H,9-15H2,1-2H3,(H,28,33)(H,31,32)/t16?,17?,18-/m0/s1
InChIKeyTWMYICWDRIYICB-ABHNRTSZSA-N
XLogP3.26
TPSA164.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid with MolForge

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Related Compounds

11-(Dansylamino)undecanoic acid
CID 122016
Dansyl-L-phenylalanine
CID 13734199
Cyclohexanecarboxylic acid [4-(1-butyryl-piperidin-4-ylsulfamoyl)-naphthalen-1-yl]-amide
CID 16105784
(2R,3R)-2-((1-(dimethylamino)-N-methylnaphthalene-5-sulfonamido)methyl)-N-hydroxy-5-methyl-3-(piperidine-1-carbonyl)hexanamide
CID 44329623
N-[(2S)-1-[[5-(tert-butylsulfamoyl)naphthalen-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclohexanecarboxamide
CID 138319686
(S)-N-(1-((5-(N-(tert-Butyl)sulfamoyl)naphthalen-1-yl)amino)-1-oxo-3-phenylpropan-2-yl)cyclopentanecarboxamide
CID 146013722
(2~{S})-5-carbamimidamido-2-[[(2~{S})-2-[[(2~{S})-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-2-yl]carbonylamino]-4-phenyl-butanoyl]amino]pentanoic acid
CID 146035551
(S)-3-(4-Aminomethyl-phenyl)-N-cyclopentyl-2-(5-dimethylamino-naphthalene-1-sulfonylamino)-N-methyl-propionamide
CID 10006490
N-(4-{[(1-butyrylpiperidin-4-yl)amino]sulfonyl}-1-naphthyl)-2-cyclopentylacetamide
CID 16105854
octanoyl-Dab(Dan)(Dan)-Thr-Dab-Dab(1)-Dab-D-Phe-Leu-Dab-Dab-Thr-(1)
CID 46883704
N-(cyanomethyl)-1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]cyclohexane-1-carboxamide
CID 71455759
(2S)-N-(cyanomethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanamide
CID 134152724

Frequently Asked Questions

What is the IUPAC name of (3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid?
The IUPAC name of (3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid (CID 24882697) is (3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid is CN(C)c1cccc2c(S(=O)(=O)NCC3CCC(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)CC3)cccc12.
What is the InChIKey of (3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid?
The InChIKey is TWMYICWDRIYICB-ABHNRTSZSA-N. The full InChI is InChI=1S/C24H32N6O5S/c1-30(2)21-7-3-6-20-19(21)5-4-8-22(20)36(34,35)27-14-16-9-11-17(12-10-16)24(33)28-18(13-23(31)32)15-26-29-25/h3-8,16-18,27H,9-15H2,1-2H3,(H,28,33)(H,31,32)/t16?,17?,18-/m0/s1.
What are the key properties of (3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid?
(3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid has a molecular weight of 516.62 g/mol, XLogP of 3.26, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-azido-3-[[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 24882697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).