[(1R,2S)-2-[methyl-(4-pentylcyclohexanecarbonyl)amino]-1-phenylpropyl] 4-pentylcyclohexane-1-carboxylate

C34H55NO3 — CID 90335881

IUPAC[(1R,2S)-2-[methyl-(4-pentylcyclohexanecarbonyl)amino]-1-phenylpropyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)O[C@H](c2ccccc2)[C@H](C)N(C)C(=O)C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C34H55NO3/c1-5-7-10-14-27-18-22-30(23-19-27)33(36)35(4)26(3)32(29-16-12-9-13-17-29)38-34(37)31-24-20-28(21-25-31)15-11-8-6-2/h9,12-13,16-17,26-28,30-32H,5-8,10-11,14-15,18-25H2,1-4H3/t26-,27?,28?,30?,31?,32-/m0/s1
InChIKeySTMTVUAVVWFSMR-CCLWNHJASA-N
MW525.82 g/mol
LogP8.89
Rot. Bonds14

About [(1R,2S)-2-[methyl-(4-pentylcyclohexanecarbonyl)amino]-1-phenylpropyl] 4-pentylcyclohexane-1-carboxylate

[(1R,2S)-2-[methyl-(4-pentylcyclohexanecarbonyl)amino]-1-phenylpropyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 90335881) has the molecular formula C34H55NO3 and a molecular weight of 525.82 g/mol. Its IUPAC name is [(1R,2S)-2-[methyl-(4-pentylcyclohexanecarbonyl)amino]-1-phenylpropyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S)-2-[methyl-(4-pentylcyclohexanecarbonyl)amino]-1-phenylpropyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID90335881
Molecular FormulaC34H55NO3
Molecular Weight525.82 g/mol
Exact Mass525.42
IUPAC Name[(1R,2S)-2-[methyl-(4-pentylcyclohexanecarbonyl)amino]-1-phenylpropyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)O[C@H](c2ccccc2)[C@H](C)N(C)C(=O)C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C34H55NO3/c1-5-7-10-14-27-18-22-30(23-19-27)33(36)35(4)26(3)32(29-16-12-9-13-17-29)38-34(37)31-24-20-28(21-25-31)15-11-8-6-2/h9,12-13,16-17,26-28,30-32H,5-8,10-11,14-15,18-25H2,1-4H3/t26-,27?,28?,30?,31?,32-/m0/s1
InChIKeySTMTVUAVVWFSMR-CCLWNHJASA-N
XLogP8.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.82
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-butylcyclohexane-1-carboxylate
CID 60643355
N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-butyl-N-methylcyclohexane-1-carboxamide
CID 56569745
(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 139656979
(2-fluorophenyl)sulfanyl 4-heptylcyclohexane-1-carboxylate;pentahydrofluoride
CID 173376097
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18604859
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323
[(2R)-1-oxo-1-[4-(4-propylcyclohexyl)phenyl]propan-2-yl] 4-hexylcyclohexane-1-carboxylate
CID 40617742
[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 18650596
[(1R,2R)-1,2-diphenyl-2-[4-[4-(4-propylcyclohexyl)butyl]benzoyl]oxyethyl] 4-[4-(4-propylcyclohexyl)butyl]benzoate
CID 54548965

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[methyl-(4-pentylcyclohexanecarbonyl)amino]-1-phenylpropyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [(1R,2S)-2-[methyl-(4-pentylcyclohexanecarbonyl)amino]-1-phenylpropyl] 4-pentylcyclohexane-1-carboxylate (CID 90335881) is [(1R,2S)-2-[methyl-(4-pentylcyclohexanecarbonyl)amino]-1-phenylpropyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [(1R,2S)-2-[methyl-(4-pentylcyclohexanecarbonyl)amino]-1-phenylpropyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [(1R,2S)-2-[methyl-(4-pentylcyclohexanecarbonyl)amino]-1-phenylpropyl] 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)O[C@H](c2ccccc2)[C@H](C)N(C)C(=O)C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of [(1R,2S)-2-[methyl-(4-pentylcyclohexanecarbonyl)amino]-1-phenylpropyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is STMTVUAVVWFSMR-CCLWNHJASA-N. The full InChI is InChI=1S/C34H55NO3/c1-5-7-10-14-27-18-22-30(23-19-27)33(36)35(4)26(3)32(29-16-12-9-13-17-29)38-34(37)31-24-20-28(21-25-31)15-11-8-6-2/h9,12-13,16-17,26-28,30-32H,5-8,10-11,14-15,18-25H2,1-4H3/t26-,27?,28?,30?,31?,32-/m0/s1.
What are the key properties of [(1R,2S)-2-[methyl-(4-pentylcyclohexanecarbonyl)amino]-1-phenylpropyl] 4-pentylcyclohexane-1-carboxylate?
[(1R,2S)-2-[methyl-(4-pentylcyclohexanecarbonyl)amino]-1-phenylpropyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 525.82 g/mol, XLogP of 8.89, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[methyl-(4-pentylcyclohexanecarbonyl)amino]-1-phenylpropyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 90335881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).