4-[(2S)-2-(1,6-dimethylbenzimidazol-2-yl)-2-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-N-propan-2-ylbenzamide

C36H35N5O4 — CID 155561761

IUPAC4-[(2S)-2-(1,6-dimethylbenzimidazol-2-yl)-2-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-N-propan-2-ylbenzamide
SMILESCc1ccc2nc([C@H](Cc3ccc(C(=O)NC(C)C)cc3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIInChI=1S/C36H35N5O4/c1-23(2)37-35(43)26-13-11-25(12-14-26)21-32(34-38-30-19-10-24(3)20-31(30)39(34)4)41-33(42)22-40(36(41)44)27-15-17-29(18-16-27)45-28-8-6-5-7-9-28/h5-20,23,32H,21-22H2,1-4H3,(H,37,43)/t32-/m0/s1
InChIKeyJWHNDKULDYVLMW-YTTGMZPUSA-N
MW601.71 g/mol
LogP6.56
Rot. Bonds9

About 4-[(2S)-2-(1,6-dimethylbenzimidazol-2-yl)-2-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-N-propan-2-ylbenzamide

4-[(2S)-2-(1,6-dimethylbenzimidazol-2-yl)-2-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-N-propan-2-ylbenzamide (PubChem CID 155561761) has the molecular formula C36H35N5O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is 4-[(2S)-2-(1,6-dimethylbenzimidazol-2-yl)-2-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(2S)-2-(1,6-dimethylbenzimidazol-2-yl)-2-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-N-propan-2-ylbenzamide
PubChem CID155561761
Molecular FormulaC36H35N5O4
Molecular Weight601.71 g/mol
Exact Mass601.27
IUPAC Name4-[(2S)-2-(1,6-dimethylbenzimidazol-2-yl)-2-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-N-propan-2-ylbenzamide
SMILESCc1ccc2nc([C@H](Cc3ccc(C(=O)NC(C)C)cc3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIInChI=1S/C36H35N5O4/c1-23(2)37-35(43)26-13-11-25(12-14-26)21-32(34-38-30-19-10-24(3)20-31(30)39(34)4)41-33(42)22-40(36(41)44)27-15-17-29(18-16-27)45-28-8-6-5-7-9-28/h5-20,23,32H,21-22H2,1-4H3,(H,37,43)/t32-/m0/s1
InChIKeyJWHNDKULDYVLMW-YTTGMZPUSA-N
XLogP6.56
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 56.56
H-Bond Donors ≤ 51
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 4-[(2S)-2-(1,6-dimethylbenzimidazol-2-yl)-2-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[(2S)-2-(1,6-dimethylbenzimidazol-2-yl)-2-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-N-propan-2-ylbenzamide (CID 155561761) is 4-[(2S)-2-(1,6-dimethylbenzimidazol-2-yl)-2-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[(2S)-2-(1,6-dimethylbenzimidazol-2-yl)-2-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[(2S)-2-(1,6-dimethylbenzimidazol-2-yl)-2-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-N-propan-2-ylbenzamide is Cc1ccc2nc([C@H](Cc3ccc(C(=O)NC(C)C)cc3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1.
What is the InChIKey of 4-[(2S)-2-(1,6-dimethylbenzimidazol-2-yl)-2-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-N-propan-2-ylbenzamide?
The InChIKey is JWHNDKULDYVLMW-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H35N5O4/c1-23(2)37-35(43)26-13-11-25(12-14-26)21-32(34-38-30-19-10-24(3)20-31(30)39(34)4)41-33(42)22-40(36(41)44)27-15-17-29(18-16-27)45-28-8-6-5-7-9-28/h5-20,23,32H,21-22H2,1-4H3,(H,37,43)/t32-/m0/s1.
What are the key properties of 4-[(2S)-2-(1,6-dimethylbenzimidazol-2-yl)-2-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-N-propan-2-ylbenzamide?
4-[(2S)-2-(1,6-dimethylbenzimidazol-2-yl)-2-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-N-propan-2-ylbenzamide has a molecular weight of 601.71 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(1,6-dimethylbenzimidazol-2-yl)-2-[2,5-dioxo-3-(4-phenoxyphenyl)imidazolidin-1-yl]ethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 155561761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).