benzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate

C31H39N3O3 — CID 139919209

IUPACbenzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate
SMILESCC(=O)NC(C)C(C)C(CCC1(C(=O)OC(c2ccccc2)c2ccccc2)CCCC1)c1ncc[nH]1
InChIInChI=1S/C31H39N3O3/c1-22(23(2)34-24(3)35)27(29-32-20-21-33-29)16-19-31(17-10-11-18-31)30(36)37-28(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,20-23,27-28H,10-11,16-19H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyRNYZBGFGAGCPFA-UHFFFAOYSA-N
MW501.67 g/mol
LogP6.33
Rot. Bonds11

About benzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate

benzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate (PubChem CID 139919209) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is benzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate
PubChem CID139919209
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Namebenzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate
SMILESCC(=O)NC(C)C(C)C(CCC1(C(=O)OC(c2ccccc2)c2ccccc2)CCCC1)c1ncc[nH]1
InChIInChI=1S/C31H39N3O3/c1-22(23(2)34-24(3)35)27(29-32-20-21-33-29)16-19-31(17-10-11-18-31)30(36)37-28(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,20-23,27-28H,10-11,16-19H2,1-3H3,(H,32,33)(H,34,35)
InChIKeyRNYZBGFGAGCPFA-UHFFFAOYSA-N
XLogP6.33
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate?
The IUPAC name of benzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate (CID 139919209) is benzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate.
What is the SMILES notation for benzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate?
The canonical SMILES for benzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate is CC(=O)NC(C)C(C)C(CCC1(C(=O)OC(c2ccccc2)c2ccccc2)CCCC1)c1ncc[nH]1.
What is the InChIKey of benzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate?
The InChIKey is RNYZBGFGAGCPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-22(23(2)34-24(3)35)27(29-32-20-21-33-29)16-19-31(17-10-11-18-31)30(36)37-28(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,20-23,27-28H,10-11,16-19H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of benzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate?
benzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate has a molecular weight of 501.67 g/mol, XLogP of 6.33, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 139919209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).