2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate

C48H57NO12 — CID 68593091

IUPAC2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate
SMILESO=C(OCCN(CCOC(=O)[C@H]1CCCC[C@]1(O)C(=O)c1ccccc1)CCOC(=O)[C@H]1CCCC[C@]1(O)C(=O)c1ccccc1)C1CCCCC1(O)C(=O)c1ccccc1
InChIInChI=1S/C48H57NO12/c50-40(34-16-4-1-5-17-34)46(56)25-13-10-22-37(46)43(53)59-31-28-49(29-32-60-44(54)38-23-11-14-26-47(38,57)41(51)35-18-6-2-7-19-35)30-33-61-45(55)39-24-12-15-27-48(39,58)42(52)36-20-8-3-9-21-36/h1-9,16-21,37-39,56-58H,10-15,22-33H2/t37-,38-,39?,46-,47-,48?/m1/s1
InChIKeyYWVMBSIOWDSPNV-JNIUMXTFSA-N
MW839.98 g/mol
LogP5.33
Rot. Bonds18

About 2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate

2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate (PubChem CID 68593091) has the molecular formula C48H57NO12 and a molecular weight of 839.98 g/mol. Its IUPAC name is 2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate
PubChem CID68593091
Molecular FormulaC48H57NO12
Molecular Weight839.98 g/mol
Exact Mass839.39
IUPAC Name2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate
SMILESO=C(OCCN(CCOC(=O)[C@H]1CCCC[C@]1(O)C(=O)c1ccccc1)CCOC(=O)[C@H]1CCCC[C@]1(O)C(=O)c1ccccc1)C1CCCCC1(O)C(=O)c1ccccc1
InChIInChI=1S/C48H57NO12/c50-40(34-16-4-1-5-17-34)46(56)25-13-10-22-37(46)43(53)59-31-28-49(29-32-60-44(54)38-23-11-14-26-47(38,57)41(51)35-18-6-2-7-19-35)30-33-61-45(55)39-24-12-15-27-48(39,58)42(52)36-20-8-3-9-21-36/h1-9,16-21,37-39,56-58H,10-15,22-33H2/t37-,38-,39?,46-,47-,48?/m1/s1
InChIKeyYWVMBSIOWDSPNV-JNIUMXTFSA-N
XLogP5.33
TPSA194.04 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.98
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate?
The IUPAC name of 2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate (CID 68593091) is 2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for 2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate is O=C(OCCN(CCOC(=O)[C@H]1CCCC[C@]1(O)C(=O)c1ccccc1)CCOC(=O)[C@H]1CCCC[C@]1(O)C(=O)c1ccccc1)C1CCCCC1(O)C(=O)c1ccccc1.
What is the InChIKey of 2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate?
The InChIKey is YWVMBSIOWDSPNV-JNIUMXTFSA-N. The full InChI is InChI=1S/C48H57NO12/c50-40(34-16-4-1-5-17-34)46(56)25-13-10-22-37(46)43(53)59-31-28-49(29-32-60-44(54)38-23-11-14-26-47(38,57)41(51)35-18-6-2-7-19-35)30-33-61-45(55)39-24-12-15-27-48(39,58)42(52)36-20-8-3-9-21-36/h1-9,16-21,37-39,56-58H,10-15,22-33H2/t37-,38-,39?,46-,47-,48?/m1/s1.
What are the key properties of 2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate?
2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate has a molecular weight of 839.98 g/mol, XLogP of 5.33, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[(1S,2R)-2-benzoyl-2-hydroxycyclohexanecarbonyl]oxyethyl]amino]ethyl 2-benzoyl-2-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 68593091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).