1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate

C24H43N3O6S — CID 16749428

IUPAC1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C(=O)O/N=C(\N)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C24H43N3O6S/c1-24(2,3)32-21(28)17-20(12-8-11-18-9-6-5-7-10-18)23(29)33-26-22(25)19-13-15-27(16-14-19)34(4,30)31/h18-20H,5-17H2,1-4H3,(H2,25,26)/t20-/m1/s1
InChIKeyRNVJMYFCHQHWDN-HXUWFJFHSA-N
MW501.69 g/mol
LogP3.57
Rot. Bonds10

About 1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate

1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate (PubChem CID 16749428) has the molecular formula C24H43N3O6S and a molecular weight of 501.69 g/mol. Its IUPAC name is 1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate.

Molecular Properties

Compound Name1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate
PubChem CID16749428
Molecular FormulaC24H43N3O6S
Molecular Weight501.69 g/mol
Exact Mass501.29
IUPAC Name1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C(=O)O/N=C(\N)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C24H43N3O6S/c1-24(2,3)32-21(28)17-20(12-8-11-18-9-6-5-7-10-18)23(29)33-26-22(25)19-13-15-27(16-14-19)34(4,30)31/h18-20H,5-17H2,1-4H3,(H2,25,26)/t20-/m1/s1
InChIKeyRNVJMYFCHQHWDN-HXUWFJFHSA-N
XLogP3.57
TPSA128.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate
CID 16748795
1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2S)-2-(3-cyclohexylpropyl)butanedioate
CID 22770799
1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate
CID 23378037
1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;(2R)-5-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 172930278
1-O-[(Z)-[1-amino-2-(methanesulfonamido)ethylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate;tert-butyl (3R)-6-cyclohexyl-3-[3-(methanesulfonamidomethyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 172931268
tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate
CID 173240680
(3R)-3-[[amino-(1-benzhydrylazetidin-3-yl)methylidene]amino]oxycarbonyl-6-cyclohexylhexanoic acid
CID 173184371
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109482483
tert-butyl 3-(4-cyclohexylbutylamino)butanoate
CID 159078132
tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid
CID 158124449
tert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
CID 142148255
tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 91291110

Frequently Asked Questions

What is the IUPAC name of 1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate?
The IUPAC name of 1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate (CID 16749428) is 1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate.
What is the SMILES notation for 1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate?
The canonical SMILES for 1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate is CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C(=O)O/N=C(\N)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate?
The InChIKey is RNVJMYFCHQHWDN-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H43N3O6S/c1-24(2,3)32-21(28)17-20(12-8-11-18-9-6-5-7-10-18)23(29)33-26-22(25)19-13-15-27(16-14-19)34(4,30)31/h18-20H,5-17H2,1-4H3,(H2,25,26)/t20-/m1/s1.
What are the key properties of 1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate?
1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate has a molecular weight of 501.69 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate is sourced from PubChem (CID 16749428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).