(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'}

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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).