benzhydryl (1R,3R,4R)-3-acetamido-4-(dimethylcarbamoyl)-1-(3-ethylpentyl)cyclopentane-1-carboxylate

C31H42N2O4 — CID 70223587

IUPACbenzhydryl (1R,3R,4R)-3-acetamido-4-(dimethylcarbamoyl)-1-(3-ethylpentyl)cyclopentane-1-carboxylate
SMILESCCC(CC)CC[C@]1(C(=O)OC(c2ccccc2)c2ccccc2)C[C@@H](NC(C)=O)[C@H](C(=O)N(C)C)C1
InChIInChI=1S/C31H42N2O4/c1-6-23(7-2)18-19-31(20-26(29(35)33(4)5)27(21-31)32-22(3)34)30(36)37-28(24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23,26-28H,6-7,18-21H2,1-5H3,(H,32,34)/t26-,27-,31-/m1/s1
InChIKeyILGNLMPPXNETOC-MMXANPLTSA-N
MW506.69 g/mol
LogP5.52
Rot. Bonds11

About benzhydryl (1R,3R,4R)-3-acetamido-4-(dimethylcarbamoyl)-1-(3-ethylpentyl)cyclopentane-1-carboxylate

benzhydryl (1R,3R,4R)-3-acetamido-4-(dimethylcarbamoyl)-1-(3-ethylpentyl)cyclopentane-1-carboxylate (PubChem CID 70223587) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is benzhydryl (1R,3R,4R)-3-acetamido-4-(dimethylcarbamoyl)-1-(3-ethylpentyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzhydryl (1R,3R,4R)-3-acetamido-4-(dimethylcarbamoyl)-1-(3-ethylpentyl)cyclopentane-1-carboxylate
PubChem CID70223587
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Namebenzhydryl (1R,3R,4R)-3-acetamido-4-(dimethylcarbamoyl)-1-(3-ethylpentyl)cyclopentane-1-carboxylate
SMILESCCC(CC)CC[C@]1(C(=O)OC(c2ccccc2)c2ccccc2)C[C@@H](NC(C)=O)[C@H](C(=O)N(C)C)C1
InChIInChI=1S/C31H42N2O4/c1-6-23(7-2)18-19-31(20-26(29(35)33(4)5)27(21-31)32-22(3)34)30(36)37-28(24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23,26-28H,6-7,18-21H2,1-5H3,(H,32,34)/t26-,27-,31-/m1/s1
InChIKeyILGNLMPPXNETOC-MMXANPLTSA-N
XLogP5.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (1R,3R,4R)-3-acetamido-4-(dimethylcarbamoyl)-1-(3-ethylpentyl)cyclopentane-1-carboxylate?
The IUPAC name of benzhydryl (1R,3R,4R)-3-acetamido-4-(dimethylcarbamoyl)-1-(3-ethylpentyl)cyclopentane-1-carboxylate (CID 70223587) is benzhydryl (1R,3R,4R)-3-acetamido-4-(dimethylcarbamoyl)-1-(3-ethylpentyl)cyclopentane-1-carboxylate.
What is the SMILES notation for benzhydryl (1R,3R,4R)-3-acetamido-4-(dimethylcarbamoyl)-1-(3-ethylpentyl)cyclopentane-1-carboxylate?
The canonical SMILES for benzhydryl (1R,3R,4R)-3-acetamido-4-(dimethylcarbamoyl)-1-(3-ethylpentyl)cyclopentane-1-carboxylate is CCC(CC)CC[C@]1(C(=O)OC(c2ccccc2)c2ccccc2)C[C@@H](NC(C)=O)[C@H](C(=O)N(C)C)C1.
What is the InChIKey of benzhydryl (1R,3R,4R)-3-acetamido-4-(dimethylcarbamoyl)-1-(3-ethylpentyl)cyclopentane-1-carboxylate?
The InChIKey is ILGNLMPPXNETOC-MMXANPLTSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-6-23(7-2)18-19-31(20-26(29(35)33(4)5)27(21-31)32-22(3)34)30(36)37-28(24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23,26-28H,6-7,18-21H2,1-5H3,(H,32,34)/t26-,27-,31-/m1/s1.
What are the key properties of benzhydryl (1R,3R,4R)-3-acetamido-4-(dimethylcarbamoyl)-1-(3-ethylpentyl)cyclopentane-1-carboxylate?
benzhydryl (1R,3R,4R)-3-acetamido-4-(dimethylcarbamoyl)-1-(3-ethylpentyl)cyclopentane-1-carboxylate has a molecular weight of 506.69 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (1R,3R,4R)-3-acetamido-4-(dimethylcarbamoyl)-1-(3-ethylpentyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 70223587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).