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

C41H67N3O8 — CID 172930278

IUPAC1-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
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C(=O)O.CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C(=O)O/N=C(\N)Cc1ccncc1
InChIInChI=1S/C24H37N3O4.C17H30O4/c1-24(2,3)30-22(28)17-20(11-7-10-18-8-5-4-6-9-18)23(29)31-27-21(25)16-19-12-14-26-15-13-19;1-17(2,3)21-15(18)12-14(16(19)20)11-7-10-13-8-5-4-6-9-13/h12-15,18,20H,4-11,16-17H2,1-3H3,(H2,25,27);13-14H,4-12H2,1-3H3,(H,19,20)/t20-;14-/m11/s1
InChIKeyNKSGSNOJUSXOJK-VVMLIRAMSA-N
MW730.00 g/mol
LogP8.71
Rot. Bonds17

About 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

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 (PubChem CID 172930278) has the molecular formula C41H67N3O8 and a molecular weight of 730.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID172930278
Molecular FormulaC41H67N3O8
Molecular Weight730.00 g/mol
Exact Mass729.49
IUPAC Name1-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
SMILESCC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C(=O)O.CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C(=O)O/N=C(\N)Cc1ccncc1
InChIInChI=1S/C24H37N3O4.C17H30O4/c1-24(2,3)30-22(28)17-20(11-7-10-18-8-5-4-6-9-18)23(29)31-27-21(25)16-19-12-14-26-15-13-19;1-17(2,3)21-15(18)12-14(16(19)20)11-7-10-13-8-5-4-6-9-13/h12-15,18,20H,4-11,16-17H2,1-3H3,(H2,25,27);13-14H,4-12H2,1-3H3,(H,19,20)/t20-;14-/m11/s1
InChIKeyNKSGSNOJUSXOJK-VVMLIRAMSA-N
XLogP8.71
TPSA167.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.00
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate
CID 23378037
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
tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 23378099
1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate
CID 16749428
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
tert-butyl (3R)-6-cyclohexyl-3-(5-methyl-1,3-oxazol-2-yl)hexanoate
CID 141041346
tert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
CID 142148255
5-cyclohexyl-2-(2-cyclohexylethyl)pentanoic acid
CID 22665106
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 59074806

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C(=O)O.CC(C)(C)OC(=O)C[C@@H](CCCC1CCCCC1)C(=O)O/N=C(\N)Cc1ccncc1.
What is the InChIKey of 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?
The InChIKey is NKSGSNOJUSXOJK-VVMLIRAMSA-N. The full InChI is InChI=1S/C24H37N3O4.C17H30O4/c1-24(2,3)30-22(28)17-20(11-7-10-18-8-5-4-6-9-18)23(29)31-27-21(25)16-19-12-14-26-15-13-19;1-17(2,3)21-15(18)12-14(16(19)20)11-7-10-13-8-5-4-6-9-13/h12-15,18,20H,4-11,16-17H2,1-3H3,(H2,25,27);13-14H,4-12H2,1-3H3,(H,19,20)/t20-;14-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 730.00 g/mol, XLogP of 8.71, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172930278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).