[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate

C28H44N2O4 — CID 123630020

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](NCc1ccc(CCC(=O)NO)cc1)C1CCCCC1
InChIInChI=1S/C28H44N2O4/c1-19(2)24-15-9-20(3)17-25(24)34-28(32)27(23-7-5-4-6-8-23)29-18-22-12-10-21(11-13-22)14-16-26(31)30-33/h10-13,19-20,23-25,27,29,33H,4-9,14-18H2,1-3H3,(H,30,31)/t20-,24?,25-,27+/m1/s1
InChIKeyWPJVHWXWUFUHAI-VJZSABKVSA-N
MW472.67 g/mol
LogP5.17
Rot. Bonds10

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate (PubChem CID 123630020) has the molecular formula C28H44N2O4 and a molecular weight of 472.67 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate
PubChem CID123630020
Molecular FormulaC28H44N2O4
Molecular Weight472.67 g/mol
Exact Mass472.33
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](NCc1ccc(CCC(=O)NO)cc1)C1CCCCC1
InChIInChI=1S/C28H44N2O4/c1-19(2)24-15-9-20(3)17-25(24)34-28(32)27(23-7-5-4-6-8-23)29-18-22-12-10-21(11-13-22)14-16-26(31)30-33/h10-13,19-20,23-25,27,29,33H,4-9,14-18H2,1-3H3,(H,30,31)/t20-,24?,25-,27+/m1/s1
InChIKeyWPJVHWXWUFUHAI-VJZSABKVSA-N
XLogP5.17
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate with MolForge

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Launch Full Analysis

Related Compounds

cyclopentyl 2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate
CID 74423775
cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate
CID 123438550
(3-methylcyclopentyl) (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 123605470
(2-methylcyclopentyl) (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 123216575
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-cyclopentyl-2-(2-nitroanilino)acetate
CID 129231029
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclopentyl-2-(4-methylphenyl)acetate
CID 58136656
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-cyclohexylcarbamate
CID 54670369
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate
CID 11067402

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate (CID 123630020) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate is CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](NCc1ccc(CCC(=O)NO)cc1)C1CCCCC1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate?
The InChIKey is WPJVHWXWUFUHAI-VJZSABKVSA-N. The full InChI is InChI=1S/C28H44N2O4/c1-19(2)24-15-9-20(3)17-25(24)34-28(32)27(23-7-5-4-6-8-23)29-18-22-12-10-21(11-13-22)14-16-26(31)30-33/h10-13,19-20,23-25,27,29,33H,4-9,14-18H2,1-3H3,(H,30,31)/t20-,24?,25-,27+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate has a molecular weight of 472.67 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate is sourced from PubChem (CID 123630020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).