[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate

C23H39N3O6 — CID 124767871

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate
SMILESCCO/C(=N/NC(N)=O)[C@H](C(C)=O)[C@H](C)[C@H](C(C)=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C23H39N3O6/c1-8-31-21(25-26-23(24)30)19(15(6)27)14(5)20(16(7)28)22(29)32-18-11-13(4)9-10-17(18)12(2)3/h12-14,17-20H,8-11H2,1-7H3,(H3,24,26,30)/b25-21+/t13-,14+,17+,18-,19+,20-/m1/s1
InChIKeyHAHWMQFIDWVHBU-MQCXVSDMSA-N
MW453.58 g/mol
LogP3.06
Rot. Bonds10

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate (PubChem CID 124767871) has the molecular formula C23H39N3O6 and a molecular weight of 453.58 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate
PubChem CID124767871
Molecular FormulaC23H39N3O6
Molecular Weight453.58 g/mol
Exact Mass453.28
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate
SMILESCCO/C(=N/NC(N)=O)[C@H](C(C)=O)[C@H](C)[C@H](C(C)=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C23H39N3O6/c1-8-31-21(25-26-23(24)30)19(15(6)27)14(5)20(16(7)28)22(29)32-18-11-13(4)9-10-17(18)12(2)3/h12-14,17-20H,8-11H2,1-7H3,(H3,24,26,30)/b25-21+/t13-,14+,17+,18-,19+,20-/m1/s1
InChIKeyHAHWMQFIDWVHBU-MQCXVSDMSA-N
XLogP3.06
TPSA137.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate with MolForge

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3R,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate
CID 98102467
1-O-ethyl 5-O-(5-methyl-2-propan-2-ylcyclohexyl) 2,4-diacetyl-3-methylpentanedioate
CID 2750823
(5-methyl-2-propan-2-ylcyclohexyl) N-carbamoylcarbamate
CID 121007431
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
CID 7054395
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 11122480
[(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,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-ethylcarbamate
CID 92975131
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-butylcarbamate
CID 58534266
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate (CID 124767871) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate is CCO/C(=N/NC(N)=O)[C@H](C(C)=O)[C@H](C)[C@H](C(C)=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate?
The InChIKey is HAHWMQFIDWVHBU-MQCXVSDMSA-N. The full InChI is InChI=1S/C23H39N3O6/c1-8-31-21(25-26-23(24)30)19(15(6)27)14(5)20(16(7)28)22(29)32-18-11-13(4)9-10-17(18)12(2)3/h12-14,17-20H,8-11H2,1-7H3,(H3,24,26,30)/b25-21+/t13-,14+,17+,18-,19+,20-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate has a molecular weight of 453.58 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S,4R)-2-acetyl-4-[(E)-N-(carbamoylamino)-C-ethoxycarbonimidoyl]-3-methyl-5-oxohexanoate is sourced from PubChem (CID 124767871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).