(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate

C42H46N2O4 — CID 139818743

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2C(C(=O)c3ccccc3)N(C(c3ccccc3)c3ccccc3)C(=O)N2[C@H](C)c2ccccc2)C1
InChIInChI=1S/C42H46N2O4/c1-28(2)35-26-25-29(3)27-36(35)48-41(46)39-38(40(45)34-23-15-8-16-24-34)44(42(47)43(39)30(4)31-17-9-5-10-18-31)37(32-19-11-6-12-20-32)33-21-13-7-14-22-33/h5-24,28-30,35-39H,25-27H2,1-4H3/t29?,30-,35?,36?,38?,39?/m1/s1
InChIKeyHPQNTZZDLMSZTG-CEVIOVSJSA-N
MW642.84 g/mol
LogP8.90
Rot. Bonds10

About (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate (PubChem CID 139818743) has the molecular formula C42H46N2O4 and a molecular weight of 642.84 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate
PubChem CID139818743
Molecular FormulaC42H46N2O4
Molecular Weight642.84 g/mol
Exact Mass642.35
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2C(C(=O)c3ccccc3)N(C(c3ccccc3)c3ccccc3)C(=O)N2[C@H](C)c2ccccc2)C1
InChIInChI=1S/C42H46N2O4/c1-28(2)35-26-25-29(3)27-36(35)48-41(46)39-38(40(45)34-23-15-8-16-24-34)44(42(47)43(39)30(4)31-17-9-5-10-18-31)37(32-19-11-6-12-20-32)33-21-13-7-14-22-33/h5-24,28-30,35-39H,25-27H2,1-4H3/t29?,30-,35?,36?,38?,39?/m1/s1
InChIKeyHPQNTZZDLMSZTG-CEVIOVSJSA-N
XLogP8.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate (CID 139818743) is (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate is CC1CCC(C(C)C)C(OC(=O)C2C(C(=O)c3ccccc3)N(C(c3ccccc3)c3ccccc3)C(=O)N2[C@H](C)c2ccccc2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate?
The InChIKey is HPQNTZZDLMSZTG-CEVIOVSJSA-N. The full InChI is InChI=1S/C42H46N2O4/c1-28(2)35-26-25-29(3)27-36(35)48-41(46)39-38(40(45)34-23-15-8-16-24-34)44(42(47)43(39)30(4)31-17-9-5-10-18-31)37(32-19-11-6-12-20-32)33-21-13-7-14-22-33/h5-24,28-30,35-39H,25-27H2,1-4H3/t29?,30-,35?,36?,38?,39?/m1/s1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate has a molecular weight of 642.84 g/mol, XLogP of 8.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 1-benzhydryl-5-benzoyl-2-oxo-3-[(1R)-1-phenylethyl]imidazolidine-4-carboxylate is sourced from PubChem (CID 139818743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).