3-[(1S)-1-(1,5-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione

C35H39N5O4 — CID 155560459

IUPAC3-[(1S)-1-(1,5-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione
SMILESCc1ccc2c(c1)nc([C@H](CC1CCN(C(=O)C(C)C)CC1)N1C(=O)CN(c3ccc(Oc4ccccc4)cc3)C1=O)n2C
InChIInChI=1S/C35H39N5O4/c1-23(2)34(42)38-18-16-25(17-19-38)21-31(33-36-29-20-24(3)10-15-30(29)37(33)4)40-32(41)22-39(35(40)43)26-11-13-28(14-12-26)44-27-8-6-5-7-9-27/h5-15,20,23,25,31H,16-19,21-22H2,1-4H3/t31-/m0/s1
InChIKeyVCGKPRLCBXLORV-HKBQPEDESA-N
MW593.73 g/mol
LogP6.47
Rot. Bonds8

About 3-[(1S)-1-(1,5-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione

3-[(1S)-1-(1,5-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione (PubChem CID 155560459) has the molecular formula C35H39N5O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is 3-[(1S)-1-(1,5-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(1S)-1-(1,5-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione
PubChem CID155560459
Molecular FormulaC35H39N5O4
Molecular Weight593.73 g/mol
Exact Mass593.30
IUPAC Name3-[(1S)-1-(1,5-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione
SMILESCc1ccc2c(c1)nc([C@H](CC1CCN(C(=O)C(C)C)CC1)N1C(=O)CN(c3ccc(Oc4ccccc4)cc3)C1=O)n2C
InChIInChI=1S/C35H39N5O4/c1-23(2)34(42)38-18-16-25(17-19-38)21-31(33-36-29-20-24(3)10-15-30(29)37(33)4)40-32(41)22-39(35(40)43)26-11-13-28(14-12-26)44-27-8-6-5-7-9-27/h5-15,20,23,25,31H,16-19,21-22H2,1-4H3/t31-/m0/s1
InChIKeyVCGKPRLCBXLORV-HKBQPEDESA-N
XLogP6.47
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(1,5-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[(1S)-1-(1,5-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione (CID 155560459) is 3-[(1S)-1-(1,5-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[(1S)-1-(1,5-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[(1S)-1-(1,5-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione is Cc1ccc2c(c1)nc([C@H](CC1CCN(C(=O)C(C)C)CC1)N1C(=O)CN(c3ccc(Oc4ccccc4)cc3)C1=O)n2C.
What is the InChIKey of 3-[(1S)-1-(1,5-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione?
The InChIKey is VCGKPRLCBXLORV-HKBQPEDESA-N. The full InChI is InChI=1S/C35H39N5O4/c1-23(2)34(42)38-18-16-25(17-19-38)21-31(33-36-29-20-24(3)10-15-30(29)37(33)4)40-32(41)22-39(35(40)43)26-11-13-28(14-12-26)44-27-8-6-5-7-9-27/h5-15,20,23,25,31H,16-19,21-22H2,1-4H3/t31-/m0/s1.
What are the key properties of 3-[(1S)-1-(1,5-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione?
3-[(1S)-1-(1,5-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione has a molecular weight of 593.73 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(1,5-dimethylbenzimidazol-2-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]-1-(4-phenoxyphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 155560459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).